2-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-9-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-2-azaspiro[5.5]undecan-1-one;4-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-9-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-1-oxa-4-azaspiro[5.5]undecan-5-one;9-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]-4-[1-[6-(4-methylpyrazol-1-yl)-3-pyridinyl]ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-5-one

C86H101F2N27O5 — CID 165082748

IUPAC2-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-9-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-2-azaspiro[5.5]undecan-1-one;4-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-9-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-1-oxa-4-azaspiro[5.5]undecan-5-one;9-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]-4-[1-[6-(4-methylpyrazol-1-yl)-3-pyridinyl]ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-5-one
SMILESCc1cc(Nc2cc(C)[nH]n2)nc(C2CCC3(CC2)OCCN(C(C)c2ccc(-n4cc(F)cn4)nc2)C3=O)n1.Cc1cc(Nc2cc(C)[nH]n2)nc(C2CCC3(CCCN(C(C)c4ccc(-n5cc(F)cn5)nc4)C3=O)CC2)n1.Cc1cnn(-c2ccc(C(C)N3CCOC4(CCN(c5nc(C)cc(Cc6cc(C)[nH]n6)n5)CC4)C3=O)cn2)c1
InChIInChI=1S/C29H34FN9O.C29H35N9O2.C28H32FN9O2/c1-18-13-24(34-25-14-19(2)36-37-25)35-27(33-18)21-7-10-29(11-8-21)9-4-12-38(28(29)40)20(3)22-5-6-26(31-15-22)39-17-23(30)16-32-39;1-19-16-31-38(18-19)26-6-5-23(17-30-26)22(4)37-11-12-40-29(27(37)39)7-9-36(10-8-29)28-32-20(2)13-24(33-28)15-25-14-21(3)34-35-25;1-17-12-23(33-24-13-18(2)35-36-24)34-26(32-17)20-6-8-28(9-7-20)27(39)37(10-11-40-28)19(3)21-4-5-25(30-14-21)38-16-22(29)15-31-38/h5-6,13-17,20-21H,4,7-12H2,1-3H3,(H2,33,34,35,36,37);5-6,13-14,16-18,22H,7-12,15H2,1-4H3,(H,34,35);4-5,12-16,19-20H,6-11H2,1-3H3,(H2,32,33,34,35,36)
InChIKeyVJRVBVKLXFZPPY-UHFFFAOYSA-N
MW1630.93 g/mol
LogP12.86
Rot. Bonds18

About 2-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-9-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-2-azaspiro[5.5]undecan-1-one;4-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-9-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-1-oxa-4-azaspiro[5.5]undecan-5-one;9-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]-4-[1-[6-(4-methylpyrazol-1-yl)-3-pyridinyl]ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-5-one

2-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-9-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-2-azaspiro[5.5]undecan-1-one;4-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-9-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-1-oxa-4-azaspiro[5.5]undecan-5-one;9-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]-4-[1-[6-(4-methylpyrazol-1-yl)-3-pyridinyl]ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-5-one (PubChem CID 165082748) has the molecular formula C86H101F2N27O5 and a molecular weight of 1630.93 g/mol. Its IUPAC name is 2-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-9-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-2-azaspiro[5.5]undecan-1-one;4-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-9-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-1-oxa-4-azaspiro[5.5]undecan-5-one;9-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]-4-[1-[6-(4-methylpyrazol-1-yl)-3-pyridinyl]ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-5-one.

Molecular Properties

Compound Name2-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-9-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-2-azaspiro[5.5]undecan-1-one;4-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-9-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-1-oxa-4-azaspiro[5.5]undecan-5-one;9-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]-4-[1-[6-(4-methylpyrazol-1-yl)-3-pyridinyl]ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-5-one
PubChem CID165082748
Molecular FormulaC86H101F2N27O5
Molecular Weight1630.93 g/mol
Exact Mass1629.84
IUPAC Name2-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-9-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-2-azaspiro[5.5]undecan-1-one;4-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-9-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-1-oxa-4-azaspiro[5.5]undecan-5-one;9-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]-4-[1-[6-(4-methylpyrazol-1-yl)-3-pyridinyl]ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-5-one
SMILESCc1cc(Nc2cc(C)[nH]n2)nc(C2CCC3(CC2)OCCN(C(C)c2ccc(-n4cc(F)cn4)nc2)C3=O)n1.Cc1cc(Nc2cc(C)[nH]n2)nc(C2CCC3(CCCN(C(C)c4ccc(-n5cc(F)cn5)nc4)C3=O)CC2)n1.Cc1cnn(-c2ccc(C(C)N3CCOC4(CCN(c5nc(C)cc(Cc6cc(C)[nH]n6)n5)CC4)C3=O)cn2)c1
InChIInChI=1S/C29H34FN9O.C29H35N9O2.C28H32FN9O2/c1-18-13-24(34-25-14-19(2)36-37-25)35-27(33-18)21-7-10-29(11-8-21)9-4-12-38(28(29)40)20(3)22-5-6-26(31-15-22)39-17-23(30)16-32-39;1-19-16-31-38(18-19)26-6-5-23(17-30-26)22(4)37-11-12-40-29(27(37)39)7-9-36(10-8-29)28-32-20(2)13-24(33-28)15-25-14-21(3)34-35-25;1-17-12-23(33-24-13-18(2)35-36-24)34-26(32-17)20-6-8-28(9-7-20)27(39)37(10-11-40-28)19(3)21-4-5-25(30-14-21)38-16-22(29)15-31-38/h5-6,13-17,20-21H,4,7-12H2,1-3H3,(H2,33,34,35,36,37);5-6,13-14,16-18,22H,7-12,15H2,1-4H3,(H,34,35);4-5,12-16,19-20H,6-11H2,1-3H3,(H2,32,33,34,35,36)
InChIKeyVJRVBVKLXFZPPY-UHFFFAOYSA-N
XLogP12.86
TPSA362.20 Ų
H-Bond Donors5
H-Bond Acceptors26
Rotatable Bonds18
Heavy Atoms120
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001630.93
LogP ≤ 512.86
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1026

Analyze 2-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-9-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-2-azaspiro[5.5]undecan-1-one;4-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-9-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-1-oxa-4-azaspiro[5.5]undecan-5-one;9-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]-4-[1-[6-(4-methylpyrazol-1-yl)-3-pyridinyl]ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-5-one with MolForge

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Launch Full Analysis

Related Compounds

Pralsetinib
CID 129073603
Ret-IN-4
CID 146635581
4-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-9-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-1-oxa-4-azaspiro[5.5]undecan-5-one
CID 146635568
9-[5-fluoro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-4-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-5-one
CID 164624422
N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxy-4-[6-methyl-2-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]cyclohexane-1-carboxamide
CID 129073633
1-ethoxy-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-4-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]cyclohexane-1-carboxamide
CID 129088595
4-fluoro-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxy-4-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]cyclohexane-1-carboxamide
CID 129088597
BLU-667 trans form
CID 129088601
N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxy-4-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]-1,3,5-triazin-2-yl]cyclohexane-1-carboxamide
CID 129088589
N-[(1S)-1-[6-(4-fluoro-1H-pyrazol-1-yl)pyridin-3-yl]ethyl]-1-methoxy-4-{4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl}cyclohexane-1-carboxamide
CID 138108780
4-[4-[[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-(5-methyl-1H-pyrazol-3-yl)amino]-6-methylpyrimidin-2-yl]-1-methoxycyclohexane-1-carboxamide
CID 141530746
4-[2-[[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-(5-methyl-1H-pyrazol-3-yl)amino]-6-methylpyrimidin-4-yl]-1-methoxycyclohexane-1-carboxamide
CID 141530749

Frequently Asked Questions

What is the IUPAC name of 2-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-9-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-2-azaspiro[5.5]undecan-1-one;4-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-9-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-1-oxa-4-azaspiro[5.5]undecan-5-one;9-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]-4-[1-[6-(4-methylpyrazol-1-yl)-3-pyridinyl]ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-5-one?
The IUPAC name of 2-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-9-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-2-azaspiro[5.5]undecan-1-one;4-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-9-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-1-oxa-4-azaspiro[5.5]undecan-5-one;9-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]-4-[1-[6-(4-methylpyrazol-1-yl)-3-pyridinyl]ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-5-one (CID 165082748) is 2-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-9-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-2-azaspiro[5.5]undecan-1-one;4-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-9-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-1-oxa-4-azaspiro[5.5]undecan-5-one;9-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]-4-[1-[6-(4-methylpyrazol-1-yl)-3-pyridinyl]ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-5-one.
What is the SMILES notation for 2-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-9-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-2-azaspiro[5.5]undecan-1-one;4-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-9-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-1-oxa-4-azaspiro[5.5]undecan-5-one;9-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]-4-[1-[6-(4-methylpyrazol-1-yl)-3-pyridinyl]ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-5-one?
The canonical SMILES for 2-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-9-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-2-azaspiro[5.5]undecan-1-one;4-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-9-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-1-oxa-4-azaspiro[5.5]undecan-5-one;9-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]-4-[1-[6-(4-methylpyrazol-1-yl)-3-pyridinyl]ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-5-one is Cc1cc(Nc2cc(C)[nH]n2)nc(C2CCC3(CC2)OCCN(C(C)c2ccc(-n4cc(F)cn4)nc2)C3=O)n1.Cc1cc(Nc2cc(C)[nH]n2)nc(C2CCC3(CCCN(C(C)c4ccc(-n5cc(F)cn5)nc4)C3=O)CC2)n1.Cc1cnn(-c2ccc(C(C)N3CCOC4(CCN(c5nc(C)cc(Cc6cc(C)[nH]n6)n5)CC4)C3=O)cn2)c1.
What is the InChIKey of 2-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-9-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-2-azaspiro[5.5]undecan-1-one;4-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-9-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-1-oxa-4-azaspiro[5.5]undecan-5-one;9-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]-4-[1-[6-(4-methylpyrazol-1-yl)-3-pyridinyl]ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-5-one?
The InChIKey is VJRVBVKLXFZPPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34FN9O.C29H35N9O2.C28H32FN9O2/c1-18-13-24(34-25-14-19(2)36-37-25)35-27(33-18)21-7-10-29(11-8-21)9-4-12-38(28(29)40)20(3)22-5-6-26(31-15-22)39-17-23(30)16-32-39;1-19-16-31-38(18-19)26-6-5-23(17-30-26)22(4)37-11-12-40-29(27(37)39)7-9-36(10-8-29)28-32-20(2)13-24(33-28)15-25-14-21(3)34-35-25;1-17-12-23(33-24-13-18(2)35-36-24)34-26(32-17)20-6-8-28(9-7-20)27(39)37(10-11-40-28)19(3)21-4-5-25(30-14-21)38-16-22(29)15-31-38/h5-6,13-17,20-21H,4,7-12H2,1-3H3,(H2,33,34,35,36,37);5-6,13-14,16-18,22H,7-12,15H2,1-4H3,(H,34,35);4-5,12-16,19-20H,6-11H2,1-3H3,(H2,32,33,34,35,36).
What are the key properties of 2-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-9-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-2-azaspiro[5.5]undecan-1-one;4-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-9-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-1-oxa-4-azaspiro[5.5]undecan-5-one;9-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]-4-[1-[6-(4-methylpyrazol-1-yl)-3-pyridinyl]ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-5-one?
2-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-9-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-2-azaspiro[5.5]undecan-1-one;4-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-9-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-1-oxa-4-azaspiro[5.5]undecan-5-one;9-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]-4-[1-[6-(4-methylpyrazol-1-yl)-3-pyridinyl]ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-5-one has a molecular weight of 1630.93 g/mol, XLogP of 12.86, 18 rotatable bonds, 5 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-9-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-2-azaspiro[5.5]undecan-1-one;4-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-9-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-1-oxa-4-azaspiro[5.5]undecan-5-one;9-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]-4-[1-[6-(4-methylpyrazol-1-yl)-3-pyridinyl]ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-5-one is sourced from PubChem (CID 165082748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).