2-(difluoromethyl)-4-[6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline

C26H29F2N7 — CID 142464215

IUPAC2-(difluoromethyl)-4-[6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline
SMILESCN1CCN(C2CCN(c3cnc4c(-c5cc(C(F)F)nc6ccccc56)cnn4c3)CC2)CC1
InChIInChI=1S/C26H29F2N7/c1-32-10-12-34(13-11-32)18-6-8-33(9-7-18)19-15-29-26-22(16-30-35(26)17-19)21-14-24(25(27)28)31-23-5-3-2-4-20(21)23/h2-5,14-18,25H,6-13H2,1H3
InChIKeyQLWQNOSNHFFMGE-UHFFFAOYSA-N
MW477.56 g/mol
LogP4.10
Rot. Bonds4

About 2-(difluoromethyl)-4-[6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline

2-(difluoromethyl)-4-[6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline (PubChem CID 142464215) has the molecular formula C26H29F2N7 and a molecular weight of 477.56 g/mol. Its IUPAC name is 2-(difluoromethyl)-4-[6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline.

Molecular Properties

Compound Name2-(difluoromethyl)-4-[6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline
PubChem CID142464215
Molecular FormulaC26H29F2N7
Molecular Weight477.56 g/mol
Exact Mass477.25
IUPAC Name2-(difluoromethyl)-4-[6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline
SMILESCN1CCN(C2CCN(c3cnc4c(-c5cc(C(F)F)nc6ccccc56)cnn4c3)CC2)CC1
InChIInChI=1S/C26H29F2N7/c1-32-10-12-34(13-11-32)18-6-8-33(9-7-18)19-15-29-26-22(16-30-35(26)17-19)21-14-24(25(27)28)31-23-5-3-2-4-20(21)23/h2-5,14-18,25H,6-13H2,1H3
InChIKeyQLWQNOSNHFFMGE-UHFFFAOYSA-N
XLogP4.10
TPSA52.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.56
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethyl)-4-[6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline?
The IUPAC name of 2-(difluoromethyl)-4-[6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline (CID 142464215) is 2-(difluoromethyl)-4-[6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline.
What is the SMILES notation for 2-(difluoromethyl)-4-[6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline?
The canonical SMILES for 2-(difluoromethyl)-4-[6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline is CN1CCN(C2CCN(c3cnc4c(-c5cc(C(F)F)nc6ccccc56)cnn4c3)CC2)CC1.
What is the InChIKey of 2-(difluoromethyl)-4-[6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline?
The InChIKey is QLWQNOSNHFFMGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F2N7/c1-32-10-12-34(13-11-32)18-6-8-33(9-7-18)19-15-29-26-22(16-30-35(26)17-19)21-14-24(25(27)28)31-23-5-3-2-4-20(21)23/h2-5,14-18,25H,6-13H2,1H3.
What are the key properties of 2-(difluoromethyl)-4-[6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline?
2-(difluoromethyl)-4-[6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline has a molecular weight of 477.56 g/mol, XLogP of 4.10, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethyl)-4-[6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline is sourced from PubChem (CID 142464215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).