N-[1-[4-(4-chloro-2,6-difluoroanilino)-6-fluoro-7-methoxyquinazolin-2-yl]piperidin-4-yl]-N,5-dimethylpyrrolidine-2-carboxamide

C27H30ClF3N6O2 — CID 24781178

IUPACN-[1-[4-(4-chloro-2,6-difluoroanilino)-6-fluoro-7-methoxyquinazolin-2-yl]piperidin-4-yl]-N,5-dimethylpyrrolidine-2-carboxamide
SMILESCOc1cc2nc(N3CCC(N(C)C(=O)C4CCC(C)N4)CC3)nc(Nc3c(F)cc(Cl)cc3F)c2cc1F
InChIInChI=1S/C27H30ClF3N6O2/c1-14-4-5-21(32-14)26(38)36(2)16-6-8-37(9-7-16)27-33-22-13-23(39-3)18(29)12-17(22)25(35-27)34-24-19(30)10-15(28)11-20(24)31/h10-14,16,21,32H,4-9H2,1-3H3,(H,33,34,35)
InChIKeyKRVZSVSBSUZXBG-UHFFFAOYSA-N
MW563.02 g/mol
LogP5.02
Rot. Bonds6

About N-[1-[4-(4-chloro-2,6-difluoroanilino)-6-fluoro-7-methoxyquinazolin-2-yl]piperidin-4-yl]-N,5-dimethylpyrrolidine-2-carboxamide

N-[1-[4-(4-chloro-2,6-difluoroanilino)-6-fluoro-7-methoxyquinazolin-2-yl]piperidin-4-yl]-N,5-dimethylpyrrolidine-2-carboxamide (PubChem CID 24781178) has the molecular formula C27H30ClF3N6O2 and a molecular weight of 563.02 g/mol. Its IUPAC name is N-[1-[4-(4-chloro-2,6-difluoroanilino)-6-fluoro-7-methoxyquinazolin-2-yl]piperidin-4-yl]-N,5-dimethylpyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[1-[4-(4-chloro-2,6-difluoroanilino)-6-fluoro-7-methoxyquinazolin-2-yl]piperidin-4-yl]-N,5-dimethylpyrrolidine-2-carboxamide
PubChem CID24781178
Molecular FormulaC27H30ClF3N6O2
Molecular Weight563.02 g/mol
Exact Mass562.21
IUPAC NameN-[1-[4-(4-chloro-2,6-difluoroanilino)-6-fluoro-7-methoxyquinazolin-2-yl]piperidin-4-yl]-N,5-dimethylpyrrolidine-2-carboxamide
SMILESCOc1cc2nc(N3CCC(N(C)C(=O)C4CCC(C)N4)CC3)nc(Nc3c(F)cc(Cl)cc3F)c2cc1F
InChIInChI=1S/C27H30ClF3N6O2/c1-14-4-5-21(32-14)26(38)36(2)16-6-8-37(9-7-16)27-33-22-13-23(39-3)18(29)12-17(22)25(35-27)34-24-19(30)10-15(28)11-20(24)31/h10-14,16,21,32H,4-9H2,1-3H3,(H,33,34,35)
InChIKeyKRVZSVSBSUZXBG-UHFFFAOYSA-N
XLogP5.02
TPSA82.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.02
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[1-[4-(4-chloro-2,6-difluoroanilino)-6-fluoro-7-methoxyquinazolin-2-yl]piperidin-4-yl]-N,5-dimethylpyrrolidine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(4-chloro-2,6-difluoroanilino)-6-fluoro-7-methoxyquinazolin-2-yl]piperidin-4-yl]-N,5-dimethylpyrrolidine-2-carboxamide?
The IUPAC name of N-[1-[4-(4-chloro-2,6-difluoroanilino)-6-fluoro-7-methoxyquinazolin-2-yl]piperidin-4-yl]-N,5-dimethylpyrrolidine-2-carboxamide (CID 24781178) is N-[1-[4-(4-chloro-2,6-difluoroanilino)-6-fluoro-7-methoxyquinazolin-2-yl]piperidin-4-yl]-N,5-dimethylpyrrolidine-2-carboxamide.
What is the SMILES notation for N-[1-[4-(4-chloro-2,6-difluoroanilino)-6-fluoro-7-methoxyquinazolin-2-yl]piperidin-4-yl]-N,5-dimethylpyrrolidine-2-carboxamide?
The canonical SMILES for N-[1-[4-(4-chloro-2,6-difluoroanilino)-6-fluoro-7-methoxyquinazolin-2-yl]piperidin-4-yl]-N,5-dimethylpyrrolidine-2-carboxamide is COc1cc2nc(N3CCC(N(C)C(=O)C4CCC(C)N4)CC3)nc(Nc3c(F)cc(Cl)cc3F)c2cc1F.
What is the InChIKey of N-[1-[4-(4-chloro-2,6-difluoroanilino)-6-fluoro-7-methoxyquinazolin-2-yl]piperidin-4-yl]-N,5-dimethylpyrrolidine-2-carboxamide?
The InChIKey is KRVZSVSBSUZXBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClF3N6O2/c1-14-4-5-21(32-14)26(38)36(2)16-6-8-37(9-7-16)27-33-22-13-23(39-3)18(29)12-17(22)25(35-27)34-24-19(30)10-15(28)11-20(24)31/h10-14,16,21,32H,4-9H2,1-3H3,(H,33,34,35).
What are the key properties of N-[1-[4-(4-chloro-2,6-difluoroanilino)-6-fluoro-7-methoxyquinazolin-2-yl]piperidin-4-yl]-N,5-dimethylpyrrolidine-2-carboxamide?
N-[1-[4-(4-chloro-2,6-difluoroanilino)-6-fluoro-7-methoxyquinazolin-2-yl]piperidin-4-yl]-N,5-dimethylpyrrolidine-2-carboxamide has a molecular weight of 563.02 g/mol, XLogP of 5.02, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(4-chloro-2,6-difluoroanilino)-6-fluoro-7-methoxyquinazolin-2-yl]piperidin-4-yl]-N,5-dimethylpyrrolidine-2-carboxamide is sourced from PubChem (CID 24781178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).