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

C28H32FN9O2 — CID 146665330

IUPAC4-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-9-[4-methyl-5-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-1-oxa-4-azaspiro[5.5]undecan-5-one
SMILESCc1cc(Nc2cnc(C3CCC4(CC3)OCCN([C@@H](C)c3ccc(-n5cc(F)cn5)nc3)C4=O)nc2C)n[nH]1
InChIInChI=1S/C28H32FN9O2/c1-17-12-24(36-35-17)34-23-15-31-26(33-18(23)2)20-6-8-28(9-7-20)27(39)37(10-11-40-28)19(3)21-4-5-25(30-13-21)38-16-22(29)14-32-38/h4-5,12-16,19-20H,6-11H2,1-3H3,(H2,34,35,36)/t19-,20?,28?/m0/s1
InChIKeyGNOKDMFJNIQGOU-MPBYYLQUSA-N
MW545.62 g/mol
LogP4.30
Rot. Bonds6

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

4-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-9-[4-methyl-5-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-1-oxa-4-azaspiro[5.5]undecan-5-one (PubChem CID 146665330) has the molecular formula C28H32FN9O2 and a molecular weight of 545.62 g/mol. Its IUPAC name is 4-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-9-[4-methyl-5-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-1-oxa-4-azaspiro[5.5]undecan-5-one.

Molecular Properties

Compound Name4-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-9-[4-methyl-5-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-1-oxa-4-azaspiro[5.5]undecan-5-one
PubChem CID146665330
Molecular FormulaC28H32FN9O2
Molecular Weight545.62 g/mol
Exact Mass545.27
IUPAC Name4-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-9-[4-methyl-5-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-1-oxa-4-azaspiro[5.5]undecan-5-one
SMILESCc1cc(Nc2cnc(C3CCC4(CC3)OCCN([C@@H](C)c3ccc(-n5cc(F)cn5)nc3)C4=O)nc2C)n[nH]1
InChIInChI=1S/C28H32FN9O2/c1-17-12-24(36-35-17)34-23-15-31-26(33-18(23)2)20-6-8-28(9-7-20)27(39)37(10-11-40-28)19(3)21-4-5-25(30-13-21)38-16-22(29)14-32-38/h4-5,12-16,19-20H,6-11H2,1-3H3,(H2,34,35,36)/t19-,20?,28?/m0/s1
InChIKeyGNOKDMFJNIQGOU-MPBYYLQUSA-N
XLogP4.30
TPSA126.74 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.62
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-9-[4-methyl-5-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-1-oxa-4-azaspiro[5.5]undecan-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-5-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-1-oxa-4-azaspiro[5.5]undecan-5-one?
The IUPAC name of 4-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-9-[4-methyl-5-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-1-oxa-4-azaspiro[5.5]undecan-5-one (CID 146665330) is 4-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-9-[4-methyl-5-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-1-oxa-4-azaspiro[5.5]undecan-5-one.
What is the SMILES notation for 4-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-9-[4-methyl-5-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-1-oxa-4-azaspiro[5.5]undecan-5-one?
The canonical SMILES for 4-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-9-[4-methyl-5-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-1-oxa-4-azaspiro[5.5]undecan-5-one is Cc1cc(Nc2cnc(C3CCC4(CC3)OCCN([C@@H](C)c3ccc(-n5cc(F)cn5)nc3)C4=O)nc2C)n[nH]1.
What is the InChIKey of 4-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-9-[4-methyl-5-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-1-oxa-4-azaspiro[5.5]undecan-5-one?
The InChIKey is GNOKDMFJNIQGOU-MPBYYLQUSA-N. The full InChI is InChI=1S/C28H32FN9O2/c1-17-12-24(36-35-17)34-23-15-31-26(33-18(23)2)20-6-8-28(9-7-20)27(39)37(10-11-40-28)19(3)21-4-5-25(30-13-21)38-16-22(29)14-32-38/h4-5,12-16,19-20H,6-11H2,1-3H3,(H2,34,35,36)/t19-,20?,28?/m0/s1.
What are the key properties of 4-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-9-[4-methyl-5-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-1-oxa-4-azaspiro[5.5]undecan-5-one?
4-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-9-[4-methyl-5-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-1-oxa-4-azaspiro[5.5]undecan-5-one has a molecular weight of 545.62 g/mol, XLogP of 4.30, 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-5-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-1-oxa-4-azaspiro[5.5]undecan-5-one is sourced from PubChem (CID 146665330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).