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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]undec-9-en-5-one

C28H30FN9O2 — CID 146635711

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC4-[(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]undec-9-en-5-one
SMILESCc1cc(Nc2cc(C)[nH]n2)nc(C2=CCC3(CC2)OCCN([C@@H](C)c2ccc(-n4cc(F)cn4)nc2)C3=O)n1
InChIInChI=1S/C28H30FN9O2/c1-17-12-23(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/h4-6,12-16,19H,7-11H2,1-3H3,(H2,32,33,34,35,36)/t19-,28?/m0/s1
InChIKeyILMMOJRLGMKQKQ-ZAFBDEJNSA-N
MW543.61 g/mol
LogP4.21
Rot. Bonds6

About 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]undec-9-en-5-one

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]undec-9-en-5-one (PubChem CID 146635711) has the molecular formula C28H30FN9O2 and a molecular weight of 543.61 g/mol. Its IUPAC name is 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]undec-9-en-5-one.

Molecular Properties

Compound Name4-[(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]undec-9-en-5-one
PubChem CID146635711
Molecular FormulaC28H30FN9O2
Molecular Weight543.61 g/mol
Exact Mass543.25
IUPAC Name4-[(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]undec-9-en-5-one
SMILESCc1cc(Nc2cc(C)[nH]n2)nc(C2=CCC3(CC2)OCCN([C@@H](C)c2ccc(-n4cc(F)cn4)nc2)C3=O)n1
InChIInChI=1S/C28H30FN9O2/c1-17-12-23(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/h4-6,12-16,19H,7-11H2,1-3H3,(H2,32,33,34,35,36)/t19-,28?/m0/s1
InChIKeyILMMOJRLGMKQKQ-ZAFBDEJNSA-N
XLogP4.21
TPSA126.74 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.61
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 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]undec-9-en-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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]undec-9-en-5-one?
The IUPAC name of 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]undec-9-en-5-one (CID 146635711) is 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]undec-9-en-5-one.
What is the SMILES notation for 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]undec-9-en-5-one?
The canonical SMILES for 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]undec-9-en-5-one is Cc1cc(Nc2cc(C)[nH]n2)nc(C2=CCC3(CC2)OCCN([C@@H](C)c2ccc(-n4cc(F)cn4)nc2)C3=O)n1.
What is the InChIKey of 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]undec-9-en-5-one?
The InChIKey is ILMMOJRLGMKQKQ-ZAFBDEJNSA-N. The full InChI is InChI=1S/C28H30FN9O2/c1-17-12-23(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/h4-6,12-16,19H,7-11H2,1-3H3,(H2,32,33,34,35,36)/t19-,28?/m0/s1.
What are the key properties of 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]undec-9-en-5-one?
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]undec-9-en-5-one has a molecular weight of 543.61 g/mol, XLogP of 4.21, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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]undec-9-en-5-one is sourced from PubChem (CID 146635711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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