4-[6-[4-(6,6-difluoro-4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylquinoline

C27H31F2N7 — CID 142464243

IUPAC4-[6-[4-(6,6-difluoro-4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylquinoline
SMILESCc1cc(-c2cnn3cc(N4CCC(N5CCN(C)CC(F)(F)C5)CC4)cnc23)c2ccccc2n1
InChIInChI=1S/C27H31F2N7/c1-19-13-23(22-5-3-4-6-25(22)32-19)24-15-31-36-16-21(14-30-26(24)36)34-9-7-20(8-10-34)35-12-11-33(2)17-27(28,29)18-35/h3-6,13-16,20H,7-12,17-18H2,1-2H3
InChIKeyLVYASPWEFXOZRZ-UHFFFAOYSA-N
MW491.59 g/mol
LogP4.10
Rot. Bonds3

About 4-[6-[4-(6,6-difluoro-4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylquinoline

4-[6-[4-(6,6-difluoro-4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylquinoline (PubChem CID 142464243) has the molecular formula C27H31F2N7 and a molecular weight of 491.59 g/mol. Its IUPAC name is 4-[6-[4-(6,6-difluoro-4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylquinoline.

Molecular Properties

Compound Name4-[6-[4-(6,6-difluoro-4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylquinoline
PubChem CID142464243
Molecular FormulaC27H31F2N7
Molecular Weight491.59 g/mol
Exact Mass491.26
IUPAC Name4-[6-[4-(6,6-difluoro-4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylquinoline
SMILESCc1cc(-c2cnn3cc(N4CCC(N5CCN(C)CC(F)(F)C5)CC4)cnc23)c2ccccc2n1
InChIInChI=1S/C27H31F2N7/c1-19-13-23(22-5-3-4-6-25(22)32-19)24-15-31-36-16-21(14-30-26(24)36)34-9-7-20(8-10-34)35-12-11-33(2)17-27(28,29)18-35/h3-6,13-16,20H,7-12,17-18H2,1-2H3
InChIKeyLVYASPWEFXOZRZ-UHFFFAOYSA-N
XLogP4.10
TPSA52.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.59
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[4-(6,6-difluoro-4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylquinoline?
The IUPAC name of 4-[6-[4-(6,6-difluoro-4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylquinoline (CID 142464243) is 4-[6-[4-(6,6-difluoro-4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylquinoline.
What is the SMILES notation for 4-[6-[4-(6,6-difluoro-4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylquinoline?
The canonical SMILES for 4-[6-[4-(6,6-difluoro-4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylquinoline is Cc1cc(-c2cnn3cc(N4CCC(N5CCN(C)CC(F)(F)C5)CC4)cnc23)c2ccccc2n1.
What is the InChIKey of 4-[6-[4-(6,6-difluoro-4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylquinoline?
The InChIKey is LVYASPWEFXOZRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F2N7/c1-19-13-23(22-5-3-4-6-25(22)32-19)24-15-31-36-16-21(14-30-26(24)36)34-9-7-20(8-10-34)35-12-11-33(2)17-27(28,29)18-35/h3-6,13-16,20H,7-12,17-18H2,1-2H3.
What are the key properties of 4-[6-[4-(6,6-difluoro-4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylquinoline?
4-[6-[4-(6,6-difluoro-4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylquinoline has a molecular weight of 491.59 g/mol, XLogP of 4.10, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[4-(6,6-difluoro-4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylquinoline is sourced from PubChem (CID 142464243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).