N-[1-[4-(4-chloro-2-fluoroanilino)-6-fluoro-7-methoxyquinazolin-2-yl]piperidin-4-yl]-1-methyl-N-propan-2-ylpyrrolidine-2-carboxamide

C29H35ClF2N6O2 — CID 24781325

IUPACN-[1-[4-(4-chloro-2-fluoroanilino)-6-fluoro-7-methoxyquinazolin-2-yl]piperidin-4-yl]-1-methyl-N-propan-2-ylpyrrolidine-2-carboxamide
SMILESCOc1cc2nc(N3CCC(N(C(=O)C4CCCN4C)C(C)C)CC3)nc(Nc3ccc(Cl)cc3F)c2cc1F
InChIInChI=1S/C29H35ClF2N6O2/c1-17(2)38(28(39)25-6-5-11-36(25)3)19-9-12-37(13-10-19)29-34-24-16-26(40-4)22(32)15-20(24)27(35-29)33-23-8-7-18(30)14-21(23)31/h7-8,14-17,19,25H,5-6,9-13H2,1-4H3,(H,33,34,35)
InChIKeyBPHINFVEHHRPPD-UHFFFAOYSA-N
MW573.09 g/mol
LogP5.61
Rot. Bonds7

About N-[1-[4-(4-chloro-2-fluoroanilino)-6-fluoro-7-methoxyquinazolin-2-yl]piperidin-4-yl]-1-methyl-N-propan-2-ylpyrrolidine-2-carboxamide

N-[1-[4-(4-chloro-2-fluoroanilino)-6-fluoro-7-methoxyquinazolin-2-yl]piperidin-4-yl]-1-methyl-N-propan-2-ylpyrrolidine-2-carboxamide (PubChem CID 24781325) has the molecular formula C29H35ClF2N6O2 and a molecular weight of 573.09 g/mol. Its IUPAC name is N-[1-[4-(4-chloro-2-fluoroanilino)-6-fluoro-7-methoxyquinazolin-2-yl]piperidin-4-yl]-1-methyl-N-propan-2-ylpyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[1-[4-(4-chloro-2-fluoroanilino)-6-fluoro-7-methoxyquinazolin-2-yl]piperidin-4-yl]-1-methyl-N-propan-2-ylpyrrolidine-2-carboxamide
PubChem CID24781325
Molecular FormulaC29H35ClF2N6O2
Molecular Weight573.09 g/mol
Exact Mass572.25
IUPAC NameN-[1-[4-(4-chloro-2-fluoroanilino)-6-fluoro-7-methoxyquinazolin-2-yl]piperidin-4-yl]-1-methyl-N-propan-2-ylpyrrolidine-2-carboxamide
SMILESCOc1cc2nc(N3CCC(N(C(=O)C4CCCN4C)C(C)C)CC3)nc(Nc3ccc(Cl)cc3F)c2cc1F
InChIInChI=1S/C29H35ClF2N6O2/c1-17(2)38(28(39)25-6-5-11-36(25)3)19-9-12-37(13-10-19)29-34-24-16-26(40-4)22(32)15-20(24)27(35-29)33-23-8-7-18(30)14-21(23)31/h7-8,14-17,19,25H,5-6,9-13H2,1-4H3,(H,33,34,35)
InChIKeyBPHINFVEHHRPPD-UHFFFAOYSA-N
XLogP5.61
TPSA73.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.09
LogP ≤ 55.61
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]-1-methyl-N-propan-2-ylpyrrolidine-2-carboxamide?
The IUPAC name of N-[1-[4-(4-chloro-2-fluoroanilino)-6-fluoro-7-methoxyquinazolin-2-yl]piperidin-4-yl]-1-methyl-N-propan-2-ylpyrrolidine-2-carboxamide (CID 24781325) is N-[1-[4-(4-chloro-2-fluoroanilino)-6-fluoro-7-methoxyquinazolin-2-yl]piperidin-4-yl]-1-methyl-N-propan-2-ylpyrrolidine-2-carboxamide.
What is the SMILES notation for N-[1-[4-(4-chloro-2-fluoroanilino)-6-fluoro-7-methoxyquinazolin-2-yl]piperidin-4-yl]-1-methyl-N-propan-2-ylpyrrolidine-2-carboxamide?
The canonical SMILES for N-[1-[4-(4-chloro-2-fluoroanilino)-6-fluoro-7-methoxyquinazolin-2-yl]piperidin-4-yl]-1-methyl-N-propan-2-ylpyrrolidine-2-carboxamide is COc1cc2nc(N3CCC(N(C(=O)C4CCCN4C)C(C)C)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]-1-methyl-N-propan-2-ylpyrrolidine-2-carboxamide?
The InChIKey is BPHINFVEHHRPPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35ClF2N6O2/c1-17(2)38(28(39)25-6-5-11-36(25)3)19-9-12-37(13-10-19)29-34-24-16-26(40-4)22(32)15-20(24)27(35-29)33-23-8-7-18(30)14-21(23)31/h7-8,14-17,19,25H,5-6,9-13H2,1-4H3,(H,33,34,35).
What are the key properties of N-[1-[4-(4-chloro-2-fluoroanilino)-6-fluoro-7-methoxyquinazolin-2-yl]piperidin-4-yl]-1-methyl-N-propan-2-ylpyrrolidine-2-carboxamide?
N-[1-[4-(4-chloro-2-fluoroanilino)-6-fluoro-7-methoxyquinazolin-2-yl]piperidin-4-yl]-1-methyl-N-propan-2-ylpyrrolidine-2-carboxamide has a molecular weight of 573.09 g/mol, XLogP of 5.61, 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]-1-methyl-N-propan-2-ylpyrrolidine-2-carboxamide is sourced from PubChem (CID 24781325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).