1-[4-[4-[3-(2-methylquinolin-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]piperazin-1-yl]piperidin-1-yl]ethanone

C27H31N7O — CID 142464417

IUPAC1-[4-[4-[3-(2-methylquinolin-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]piperazin-1-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(N2CCN(c3cnc4c(-c5cc(C)nc6ccccc56)cnn4c3)CC2)CC1
InChIInChI=1S/C27H31N7O/c1-19-15-24(23-5-3-4-6-26(23)30-19)25-17-29-34-18-22(16-28-27(25)34)33-13-11-32(12-14-33)21-7-9-31(10-8-21)20(2)35/h3-6,15-18,21H,7-14H2,1-2H3
InChIKeyJDVHPDDCVVOTPN-UHFFFAOYSA-N
MW469.59 g/mol
LogP3.39
Rot. Bonds3

About 1-[4-[4-[3-(2-methylquinolin-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]piperazin-1-yl]piperidin-1-yl]ethanone

1-[4-[4-[3-(2-methylquinolin-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]piperazin-1-yl]piperidin-1-yl]ethanone (PubChem CID 142464417) has the molecular formula C27H31N7O and a molecular weight of 469.59 g/mol. Its IUPAC name is 1-[4-[4-[3-(2-methylquinolin-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]piperazin-1-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[3-(2-methylquinolin-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]piperazin-1-yl]piperidin-1-yl]ethanone
PubChem CID142464417
Molecular FormulaC27H31N7O
Molecular Weight469.59 g/mol
Exact Mass469.26
IUPAC Name1-[4-[4-[3-(2-methylquinolin-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]piperazin-1-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(N2CCN(c3cnc4c(-c5cc(C)nc6ccccc56)cnn4c3)CC2)CC1
InChIInChI=1S/C27H31N7O/c1-19-15-24(23-5-3-4-6-26(23)30-19)25-17-29-34-18-22(16-28-27(25)34)33-13-11-32(12-14-33)21-7-9-31(10-8-21)20(2)35/h3-6,15-18,21H,7-14H2,1-2H3
InChIKeyJDVHPDDCVVOTPN-UHFFFAOYSA-N
XLogP3.39
TPSA69.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.59
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[3-(2-methylquinolin-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]piperazin-1-yl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[4-[3-(2-methylquinolin-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]piperazin-1-yl]piperidin-1-yl]ethanone (CID 142464417) is 1-[4-[4-[3-(2-methylquinolin-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]piperazin-1-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[4-[3-(2-methylquinolin-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]piperazin-1-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[4-[3-(2-methylquinolin-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]piperazin-1-yl]piperidin-1-yl]ethanone is CC(=O)N1CCC(N2CCN(c3cnc4c(-c5cc(C)nc6ccccc56)cnn4c3)CC2)CC1.
What is the InChIKey of 1-[4-[4-[3-(2-methylquinolin-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]piperazin-1-yl]piperidin-1-yl]ethanone?
The InChIKey is JDVHPDDCVVOTPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N7O/c1-19-15-24(23-5-3-4-6-26(23)30-19)25-17-29-34-18-22(16-28-27(25)34)33-13-11-32(12-14-33)21-7-9-31(10-8-21)20(2)35/h3-6,15-18,21H,7-14H2,1-2H3.
What are the key properties of 1-[4-[4-[3-(2-methylquinolin-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]piperazin-1-yl]piperidin-1-yl]ethanone?
1-[4-[4-[3-(2-methylquinolin-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]piperazin-1-yl]piperidin-1-yl]ethanone has a molecular weight of 469.59 g/mol, XLogP of 3.39, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[3-(2-methylquinolin-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]piperazin-1-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 142464417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).