2-(cyclopropylmethylamino)-5-fluoro-N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]quinazoline-7-carboxamide

C25H24F2N6O2 — CID 71529214

IUPAC2-(cyclopropylmethylamino)-5-fluoro-N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]quinazoline-7-carboxamide
SMILESCOc1ccc([C@H](NC(=O)c2cc(F)c3cnc(NCC4CC4)nc3c2)c2cnn(C)c2)cc1F
InChIInChI=1S/C25H24F2N6O2/c1-33-13-17(11-30-33)23(15-5-6-22(35-2)20(27)7-15)32-24(34)16-8-19(26)18-12-29-25(31-21(18)9-16)28-10-14-3-4-14/h5-9,11-14,23H,3-4,10H2,1-2H3,(H,32,34)(H,28,29,31)/t23-/m0/s1
InChIKeyNZDVPKKBUOHHIN-QHCPKHFHSA-N
MW478.50 g/mol
LogP3.99
Rot. Bonds8

About 2-(cyclopropylmethylamino)-5-fluoro-N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]quinazoline-7-carboxamide

2-(cyclopropylmethylamino)-5-fluoro-N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]quinazoline-7-carboxamide (PubChem CID 71529214) has the molecular formula C25H24F2N6O2 and a molecular weight of 478.50 g/mol. Its IUPAC name is 2-(cyclopropylmethylamino)-5-fluoro-N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]quinazoline-7-carboxamide.

Molecular Properties

Compound Name2-(cyclopropylmethylamino)-5-fluoro-N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]quinazoline-7-carboxamide
PubChem CID71529214
Molecular FormulaC25H24F2N6O2
Molecular Weight478.50 g/mol
Exact Mass478.19
IUPAC Name2-(cyclopropylmethylamino)-5-fluoro-N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]quinazoline-7-carboxamide
SMILESCOc1ccc([C@H](NC(=O)c2cc(F)c3cnc(NCC4CC4)nc3c2)c2cnn(C)c2)cc1F
InChIInChI=1S/C25H24F2N6O2/c1-33-13-17(11-30-33)23(15-5-6-22(35-2)20(27)7-15)32-24(34)16-8-19(26)18-12-29-25(31-21(18)9-16)28-10-14-3-4-14/h5-9,11-14,23H,3-4,10H2,1-2H3,(H,32,34)(H,28,29,31)/t23-/m0/s1
InChIKeyNZDVPKKBUOHHIN-QHCPKHFHSA-N
XLogP3.99
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.50
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-(cyclopropylmethylamino)-5-fluoro-N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]quinazoline-7-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 2-(cyclopropylmethylamino)-5-fluoro-N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]quinazoline-7-carboxamide?
The IUPAC name of 2-(cyclopropylmethylamino)-5-fluoro-N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]quinazoline-7-carboxamide (CID 71529214) is 2-(cyclopropylmethylamino)-5-fluoro-N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]quinazoline-7-carboxamide.
What is the SMILES notation for 2-(cyclopropylmethylamino)-5-fluoro-N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]quinazoline-7-carboxamide?
The canonical SMILES for 2-(cyclopropylmethylamino)-5-fluoro-N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]quinazoline-7-carboxamide is COc1ccc([C@H](NC(=O)c2cc(F)c3cnc(NCC4CC4)nc3c2)c2cnn(C)c2)cc1F.
What is the InChIKey of 2-(cyclopropylmethylamino)-5-fluoro-N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]quinazoline-7-carboxamide?
The InChIKey is NZDVPKKBUOHHIN-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H24F2N6O2/c1-33-13-17(11-30-33)23(15-5-6-22(35-2)20(27)7-15)32-24(34)16-8-19(26)18-12-29-25(31-21(18)9-16)28-10-14-3-4-14/h5-9,11-14,23H,3-4,10H2,1-2H3,(H,32,34)(H,28,29,31)/t23-/m0/s1.
What are the key properties of 2-(cyclopropylmethylamino)-5-fluoro-N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]quinazoline-7-carboxamide?
2-(cyclopropylmethylamino)-5-fluoro-N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]quinazoline-7-carboxamide has a molecular weight of 478.50 g/mol, XLogP of 3.99, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylmethylamino)-5-fluoro-N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]quinazoline-7-carboxamide is sourced from PubChem (CID 71529214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).