N-[1-[4-(4-chloro-2-fluoroanilino)-6-fluoro-7-methoxyquinazolin-2-yl]piperidin-4-yl]-N-cyclopentyl-1-methylpyrrolidine-2-carboxamide

C31H37ClF2N6O2 — CID 24781023

IUPACN-[1-[4-(4-chloro-2-fluoroanilino)-6-fluoro-7-methoxyquinazolin-2-yl]piperidin-4-yl]-N-cyclopentyl-1-methylpyrrolidine-2-carboxamide
SMILESCOc1cc2nc(N3CCC(N(C(=O)C4CCCN4C)C4CCCC4)CC3)nc(Nc3ccc(Cl)cc3F)c2cc1F
InChIInChI=1S/C31H37ClF2N6O2/c1-38-13-5-8-27(38)30(41)40(20-6-3-4-7-20)21-11-14-39(15-12-21)31-36-26-18-28(42-2)24(34)17-22(26)29(37-31)35-25-10-9-19(32)16-23(25)33/h9-10,16-18,20-21,27H,3-8,11-15H2,1-2H3,(H,35,36,37)
InChIKeyJAODTMSBNQOTNV-UHFFFAOYSA-N
MW599.13 g/mol
LogP6.15
Rot. Bonds7

About N-[1-[4-(4-chloro-2-fluoroanilino)-6-fluoro-7-methoxyquinazolin-2-yl]piperidin-4-yl]-N-cyclopentyl-1-methylpyrrolidine-2-carboxamide

N-[1-[4-(4-chloro-2-fluoroanilino)-6-fluoro-7-methoxyquinazolin-2-yl]piperidin-4-yl]-N-cyclopentyl-1-methylpyrrolidine-2-carboxamide (PubChem CID 24781023) has the molecular formula C31H37ClF2N6O2 and a molecular weight of 599.13 g/mol. Its IUPAC name is N-[1-[4-(4-chloro-2-fluoroanilino)-6-fluoro-7-methoxyquinazolin-2-yl]piperidin-4-yl]-N-cyclopentyl-1-methylpyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[1-[4-(4-chloro-2-fluoroanilino)-6-fluoro-7-methoxyquinazolin-2-yl]piperidin-4-yl]-N-cyclopentyl-1-methylpyrrolidine-2-carboxamide
PubChem CID24781023
Molecular FormulaC31H37ClF2N6O2
Molecular Weight599.13 g/mol
Exact Mass598.26
IUPAC NameN-[1-[4-(4-chloro-2-fluoroanilino)-6-fluoro-7-methoxyquinazolin-2-yl]piperidin-4-yl]-N-cyclopentyl-1-methylpyrrolidine-2-carboxamide
SMILESCOc1cc2nc(N3CCC(N(C(=O)C4CCCN4C)C4CCCC4)CC3)nc(Nc3ccc(Cl)cc3F)c2cc1F
InChIInChI=1S/C31H37ClF2N6O2/c1-38-13-5-8-27(38)30(41)40(20-6-3-4-7-20)21-11-14-39(15-12-21)31-36-26-18-28(42-2)24(34)17-22(26)29(37-31)35-25-10-9-19(32)16-23(25)33/h9-10,16-18,20-21,27H,3-8,11-15H2,1-2H3,(H,35,36,37)
InChIKeyJAODTMSBNQOTNV-UHFFFAOYSA-N
XLogP6.15
TPSA73.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.13
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(4-chloro-2-fluoroanilino)-6-fluoro-7-methoxyquinazolin-2-yl]piperidin-4-yl]-N-cyclopentyl-1-methylpyrrolidine-2-carboxamide?
The IUPAC name of N-[1-[4-(4-chloro-2-fluoroanilino)-6-fluoro-7-methoxyquinazolin-2-yl]piperidin-4-yl]-N-cyclopentyl-1-methylpyrrolidine-2-carboxamide (CID 24781023) is N-[1-[4-(4-chloro-2-fluoroanilino)-6-fluoro-7-methoxyquinazolin-2-yl]piperidin-4-yl]-N-cyclopentyl-1-methylpyrrolidine-2-carboxamide.
What is the SMILES notation for N-[1-[4-(4-chloro-2-fluoroanilino)-6-fluoro-7-methoxyquinazolin-2-yl]piperidin-4-yl]-N-cyclopentyl-1-methylpyrrolidine-2-carboxamide?
The canonical SMILES for N-[1-[4-(4-chloro-2-fluoroanilino)-6-fluoro-7-methoxyquinazolin-2-yl]piperidin-4-yl]-N-cyclopentyl-1-methylpyrrolidine-2-carboxamide is COc1cc2nc(N3CCC(N(C(=O)C4CCCN4C)C4CCCC4)CC3)nc(Nc3ccc(Cl)cc3F)c2cc1F.
What is the InChIKey of N-[1-[4-(4-chloro-2-fluoroanilino)-6-fluoro-7-methoxyquinazolin-2-yl]piperidin-4-yl]-N-cyclopentyl-1-methylpyrrolidine-2-carboxamide?
The InChIKey is JAODTMSBNQOTNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37ClF2N6O2/c1-38-13-5-8-27(38)30(41)40(20-6-3-4-7-20)21-11-14-39(15-12-21)31-36-26-18-28(42-2)24(34)17-22(26)29(37-31)35-25-10-9-19(32)16-23(25)33/h9-10,16-18,20-21,27H,3-8,11-15H2,1-2H3,(H,35,36,37).
What are the key properties of N-[1-[4-(4-chloro-2-fluoroanilino)-6-fluoro-7-methoxyquinazolin-2-yl]piperidin-4-yl]-N-cyclopentyl-1-methylpyrrolidine-2-carboxamide?
N-[1-[4-(4-chloro-2-fluoroanilino)-6-fluoro-7-methoxyquinazolin-2-yl]piperidin-4-yl]-N-cyclopentyl-1-methylpyrrolidine-2-carboxamide has a molecular weight of 599.13 g/mol, XLogP of 6.15, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(4-chloro-2-fluoroanilino)-6-fluoro-7-methoxyquinazolin-2-yl]piperidin-4-yl]-N-cyclopentyl-1-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 24781023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).