4-[2-(3-fluorophenyl)pyrrolidin-1-yl]-7-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]quinazoline

C27H29FN6 — CID 176978897

IUPAC4-[2-(3-fluorophenyl)pyrrolidin-1-yl]-7-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]quinazoline
SMILESCN1CCC(n2cc(-c3ccc4c(N5CCCC5c5cccc(F)c5)ncnc4c3)cn2)CC1
InChIInChI=1S/C27H29FN6/c1-32-12-9-23(10-13-32)34-17-21(16-31-34)19-7-8-24-25(15-19)29-18-30-27(24)33-11-3-6-26(33)20-4-2-5-22(28)14-20/h2,4-5,7-8,14-18,23,26H,3,6,9-13H2,1H3
InChIKeyAZEVXDDHUBOIBK-UHFFFAOYSA-N
MW456.57 g/mol
LogP5.24
Rot. Bonds4

About 4-[2-(3-fluorophenyl)pyrrolidin-1-yl]-7-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]quinazoline

4-[2-(3-fluorophenyl)pyrrolidin-1-yl]-7-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]quinazoline (PubChem CID 176978897) has the molecular formula C27H29FN6 and a molecular weight of 456.57 g/mol. Its IUPAC name is 4-[2-(3-fluorophenyl)pyrrolidin-1-yl]-7-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]quinazoline.

Molecular Properties

Compound Name4-[2-(3-fluorophenyl)pyrrolidin-1-yl]-7-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]quinazoline
PubChem CID176978897
Molecular FormulaC27H29FN6
Molecular Weight456.57 g/mol
Exact Mass456.24
IUPAC Name4-[2-(3-fluorophenyl)pyrrolidin-1-yl]-7-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]quinazoline
SMILESCN1CCC(n2cc(-c3ccc4c(N5CCCC5c5cccc(F)c5)ncnc4c3)cn2)CC1
InChIInChI=1S/C27H29FN6/c1-32-12-9-23(10-13-32)34-17-21(16-31-34)19-7-8-24-25(15-19)29-18-30-27(24)33-11-3-6-26(33)20-4-2-5-22(28)14-20/h2,4-5,7-8,14-18,23,26H,3,6,9-13H2,1H3
InChIKeyAZEVXDDHUBOIBK-UHFFFAOYSA-N
XLogP5.24
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.57
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-fluorophenyl)pyrrolidin-1-yl]-7-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]quinazoline?
The IUPAC name of 4-[2-(3-fluorophenyl)pyrrolidin-1-yl]-7-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]quinazoline (CID 176978897) is 4-[2-(3-fluorophenyl)pyrrolidin-1-yl]-7-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]quinazoline.
What is the SMILES notation for 4-[2-(3-fluorophenyl)pyrrolidin-1-yl]-7-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]quinazoline?
The canonical SMILES for 4-[2-(3-fluorophenyl)pyrrolidin-1-yl]-7-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]quinazoline is CN1CCC(n2cc(-c3ccc4c(N5CCCC5c5cccc(F)c5)ncnc4c3)cn2)CC1.
What is the InChIKey of 4-[2-(3-fluorophenyl)pyrrolidin-1-yl]-7-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]quinazoline?
The InChIKey is AZEVXDDHUBOIBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN6/c1-32-12-9-23(10-13-32)34-17-21(16-31-34)19-7-8-24-25(15-19)29-18-30-27(24)33-11-3-6-26(33)20-4-2-5-22(28)14-20/h2,4-5,7-8,14-18,23,26H,3,6,9-13H2,1H3.
What are the key properties of 4-[2-(3-fluorophenyl)pyrrolidin-1-yl]-7-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]quinazoline?
4-[2-(3-fluorophenyl)pyrrolidin-1-yl]-7-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]quinazoline has a molecular weight of 456.57 g/mol, XLogP of 5.24, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-fluorophenyl)pyrrolidin-1-yl]-7-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]quinazoline is sourced from PubChem (CID 176978897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).