2-[3-(difluoromethoxy)phenyl]-5-(2-methyl-3-pyridinyl)-6-[[(3S)-1-[[(2R)-oxolan-2-yl]methyl]piperidin-3-yl]methyl]pyrazolo[4,3-d]pyrimidin-7-one

C29H32F2N6O3 — CID 90666042

IUPAC2-[3-(difluoromethoxy)phenyl]-5-(2-methyl-3-pyridinyl)-6-[[(3S)-1-[[(2R)-oxolan-2-yl]methyl]piperidin-3-yl]methyl]pyrazolo[4,3-d]pyrimidin-7-one
SMILESCc1ncccc1-c1nc2cn(-c3cccc(OC(F)F)c3)nc2c(=O)n1C[C@H]1CCCN(C[C@H]2CCCO2)C1
InChIInChI=1S/C29H32F2N6O3/c1-19-24(10-3-11-32-19)27-33-25-18-37(21-7-2-8-22(14-21)40-29(30)31)34-26(25)28(38)36(27)16-20-6-4-12-35(15-20)17-23-9-5-13-39-23/h2-3,7-8,10-11,14,18,20,23,29H,4-6,9,12-13,15-17H2,1H3/t20-,23+/m0/s1
InChIKeyPBFIXCPNDGGMRZ-NZQKXSOJSA-N
MW550.61 g/mol
LogP4.45
Rot. Bonds8

About 2-[3-(difluoromethoxy)phenyl]-5-(2-methyl-3-pyridinyl)-6-[[(3S)-1-[[(2R)-oxolan-2-yl]methyl]piperidin-3-yl]methyl]pyrazolo[4,3-d]pyrimidin-7-one

2-[3-(difluoromethoxy)phenyl]-5-(2-methyl-3-pyridinyl)-6-[[(3S)-1-[[(2R)-oxolan-2-yl]methyl]piperidin-3-yl]methyl]pyrazolo[4,3-d]pyrimidin-7-one (PubChem CID 90666042) has the molecular formula C29H32F2N6O3 and a molecular weight of 550.61 g/mol. Its IUPAC name is 2-[3-(difluoromethoxy)phenyl]-5-(2-methyl-3-pyridinyl)-6-[[(3S)-1-[[(2R)-oxolan-2-yl]methyl]piperidin-3-yl]methyl]pyrazolo[4,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name2-[3-(difluoromethoxy)phenyl]-5-(2-methyl-3-pyridinyl)-6-[[(3S)-1-[[(2R)-oxolan-2-yl]methyl]piperidin-3-yl]methyl]pyrazolo[4,3-d]pyrimidin-7-one
PubChem CID90666042
Molecular FormulaC29H32F2N6O3
Molecular Weight550.61 g/mol
Exact Mass550.25
IUPAC Name2-[3-(difluoromethoxy)phenyl]-5-(2-methyl-3-pyridinyl)-6-[[(3S)-1-[[(2R)-oxolan-2-yl]methyl]piperidin-3-yl]methyl]pyrazolo[4,3-d]pyrimidin-7-one
SMILESCc1ncccc1-c1nc2cn(-c3cccc(OC(F)F)c3)nc2c(=O)n1C[C@H]1CCCN(C[C@H]2CCCO2)C1
InChIInChI=1S/C29H32F2N6O3/c1-19-24(10-3-11-32-19)27-33-25-18-37(21-7-2-8-22(14-21)40-29(30)31)34-26(25)28(38)36(27)16-20-6-4-12-35(15-20)17-23-9-5-13-39-23/h2-3,7-8,10-11,14,18,20,23,29H,4-6,9,12-13,15-17H2,1H3/t20-,23+/m0/s1
InChIKeyPBFIXCPNDGGMRZ-NZQKXSOJSA-N
XLogP4.45
TPSA87.30 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.61
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 2-[3-(difluoromethoxy)phenyl]-5-(2-methyl-3-pyridinyl)-6-[[(3S)-1-[[(2R)-oxolan-2-yl]methyl]piperidin-3-yl]methyl]pyrazolo[4,3-d]pyrimidin-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(difluoromethoxy)phenyl]-5-(2-methyl-3-pyridinyl)-6-[[(3S)-1-[[(2R)-oxolan-2-yl]methyl]piperidin-3-yl]methyl]pyrazolo[4,3-d]pyrimidin-7-one?
The IUPAC name of 2-[3-(difluoromethoxy)phenyl]-5-(2-methyl-3-pyridinyl)-6-[[(3S)-1-[[(2R)-oxolan-2-yl]methyl]piperidin-3-yl]methyl]pyrazolo[4,3-d]pyrimidin-7-one (CID 90666042) is 2-[3-(difluoromethoxy)phenyl]-5-(2-methyl-3-pyridinyl)-6-[[(3S)-1-[[(2R)-oxolan-2-yl]methyl]piperidin-3-yl]methyl]pyrazolo[4,3-d]pyrimidin-7-one.
What is the SMILES notation for 2-[3-(difluoromethoxy)phenyl]-5-(2-methyl-3-pyridinyl)-6-[[(3S)-1-[[(2R)-oxolan-2-yl]methyl]piperidin-3-yl]methyl]pyrazolo[4,3-d]pyrimidin-7-one?
The canonical SMILES for 2-[3-(difluoromethoxy)phenyl]-5-(2-methyl-3-pyridinyl)-6-[[(3S)-1-[[(2R)-oxolan-2-yl]methyl]piperidin-3-yl]methyl]pyrazolo[4,3-d]pyrimidin-7-one is Cc1ncccc1-c1nc2cn(-c3cccc(OC(F)F)c3)nc2c(=O)n1C[C@H]1CCCN(C[C@H]2CCCO2)C1.
What is the InChIKey of 2-[3-(difluoromethoxy)phenyl]-5-(2-methyl-3-pyridinyl)-6-[[(3S)-1-[[(2R)-oxolan-2-yl]methyl]piperidin-3-yl]methyl]pyrazolo[4,3-d]pyrimidin-7-one?
The InChIKey is PBFIXCPNDGGMRZ-NZQKXSOJSA-N. The full InChI is InChI=1S/C29H32F2N6O3/c1-19-24(10-3-11-32-19)27-33-25-18-37(21-7-2-8-22(14-21)40-29(30)31)34-26(25)28(38)36(27)16-20-6-4-12-35(15-20)17-23-9-5-13-39-23/h2-3,7-8,10-11,14,18,20,23,29H,4-6,9,12-13,15-17H2,1H3/t20-,23+/m0/s1.
What are the key properties of 2-[3-(difluoromethoxy)phenyl]-5-(2-methyl-3-pyridinyl)-6-[[(3S)-1-[[(2R)-oxolan-2-yl]methyl]piperidin-3-yl]methyl]pyrazolo[4,3-d]pyrimidin-7-one?
2-[3-(difluoromethoxy)phenyl]-5-(2-methyl-3-pyridinyl)-6-[[(3S)-1-[[(2R)-oxolan-2-yl]methyl]piperidin-3-yl]methyl]pyrazolo[4,3-d]pyrimidin-7-one has a molecular weight of 550.61 g/mol, XLogP of 4.45, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(difluoromethoxy)phenyl]-5-(2-methyl-3-pyridinyl)-6-[[(3S)-1-[[(2R)-oxolan-2-yl]methyl]piperidin-3-yl]methyl]pyrazolo[4,3-d]pyrimidin-7-one is sourced from PubChem (CID 90666042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).