2-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-8-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-2,8-diazaspiro[4.5]decan-1-one

C27H31FN10O — CID 146635722

IUPAC2-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-8-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-2,8-diazaspiro[4.5]decan-1-one
SMILESCc1cc(Nc2cc(C)[nH]n2)nc(N2CCC3(CC2)CCN([C@@H](C)c2ccc(-n4cc(F)cn4)nc2)C3=O)n1
InChIInChI=1S/C27H31FN10O/c1-17-12-22(32-23-13-18(2)34-35-23)33-26(31-17)36-9-6-27(7-10-36)8-11-37(25(27)39)19(3)20-4-5-24(29-14-20)38-16-21(28)15-30-38/h4-5,12-16,19H,6-11H2,1-3H3,(H2,31,32,33,34,35)/t19-/m0/s1
InChIKeyMXDRPELFIWFPTI-IBGZPJMESA-N
MW530.61 g/mol
LogP3.86
Rot. Bonds6

About 2-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-8-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-2,8-diazaspiro[4.5]decan-1-one

2-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-8-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-2,8-diazaspiro[4.5]decan-1-one (PubChem CID 146635722) has the molecular formula C27H31FN10O and a molecular weight of 530.61 g/mol. Its IUPAC name is 2-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-8-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-2,8-diazaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name2-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-8-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-2,8-diazaspiro[4.5]decan-1-one
PubChem CID146635722
Molecular FormulaC27H31FN10O
Molecular Weight530.61 g/mol
Exact Mass530.27
IUPAC Name2-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-8-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-2,8-diazaspiro[4.5]decan-1-one
SMILESCc1cc(Nc2cc(C)[nH]n2)nc(N2CCC3(CC2)CCN([C@@H](C)c2ccc(-n4cc(F)cn4)nc2)C3=O)n1
InChIInChI=1S/C27H31FN10O/c1-17-12-22(32-23-13-18(2)34-35-23)33-26(31-17)36-9-6-27(7-10-36)8-11-37(25(27)39)19(3)20-4-5-24(29-14-20)38-16-21(28)15-30-38/h4-5,12-16,19H,6-11H2,1-3H3,(H2,31,32,33,34,35)/t19-/m0/s1
InChIKeyMXDRPELFIWFPTI-IBGZPJMESA-N
XLogP3.86
TPSA120.75 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.61
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-8-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-2,8-diazaspiro[4.5]decan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-8-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-2,8-diazaspiro[4.5]decan-1-one?
The IUPAC name of 2-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-8-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-2,8-diazaspiro[4.5]decan-1-one (CID 146635722) is 2-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-8-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-2,8-diazaspiro[4.5]decan-1-one.
What is the SMILES notation for 2-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-8-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-2,8-diazaspiro[4.5]decan-1-one?
The canonical SMILES for 2-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-8-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-2,8-diazaspiro[4.5]decan-1-one is Cc1cc(Nc2cc(C)[nH]n2)nc(N2CCC3(CC2)CCN([C@@H](C)c2ccc(-n4cc(F)cn4)nc2)C3=O)n1.
What is the InChIKey of 2-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-8-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-2,8-diazaspiro[4.5]decan-1-one?
The InChIKey is MXDRPELFIWFPTI-IBGZPJMESA-N. The full InChI is InChI=1S/C27H31FN10O/c1-17-12-22(32-23-13-18(2)34-35-23)33-26(31-17)36-9-6-27(7-10-36)8-11-37(25(27)39)19(3)20-4-5-24(29-14-20)38-16-21(28)15-30-38/h4-5,12-16,19H,6-11H2,1-3H3,(H2,31,32,33,34,35)/t19-/m0/s1.
What are the key properties of 2-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-8-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-2,8-diazaspiro[4.5]decan-1-one?
2-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-8-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-2,8-diazaspiro[4.5]decan-1-one has a molecular weight of 530.61 g/mol, XLogP of 3.86, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-8-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-2,8-diazaspiro[4.5]decan-1-one is sourced from PubChem (CID 146635722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).