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

C27H28F2N6O3 — CID 71247819

IUPAC5-fluoro-N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]-2-[(4-hydroxycyclohexyl)amino]quinazoline-7-carboxamide
SMILESCOc1ccc([C@H](NC(=O)c2cc(F)c3cnc(NC4CCC(O)CC4)nc3c2)c2cnn(C)c2)cc1F
InChIInChI=1S/C27H28F2N6O3/c1-35-14-17(12-31-35)25(15-3-8-24(38-2)22(29)9-15)34-26(37)16-10-21(28)20-13-30-27(33-23(20)11-16)32-18-4-6-19(36)7-5-18/h3,8-14,18-19,25,36H,4-7H2,1-2H3,(H,34,37)(H,30,32,33)/t18?,19?,25-/m0/s1
InChIKeyXYMVCYFJONBFRB-BRVOVERQSA-N
MW522.56 g/mol
LogP3.88
Rot. Bonds7

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

5-fluoro-N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]-2-[(4-hydroxycyclohexyl)amino]quinazoline-7-carboxamide (PubChem CID 71247819) has the molecular formula C27H28F2N6O3 and a molecular weight of 522.56 g/mol. Its IUPAC name is 5-fluoro-N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]-2-[(4-hydroxycyclohexyl)amino]quinazoline-7-carboxamide.

Molecular Properties

Compound Name5-fluoro-N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]-2-[(4-hydroxycyclohexyl)amino]quinazoline-7-carboxamide
PubChem CID71247819
Molecular FormulaC27H28F2N6O3
Molecular Weight522.56 g/mol
Exact Mass522.22
IUPAC Name5-fluoro-N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]-2-[(4-hydroxycyclohexyl)amino]quinazoline-7-carboxamide
SMILESCOc1ccc([C@H](NC(=O)c2cc(F)c3cnc(NC4CCC(O)CC4)nc3c2)c2cnn(C)c2)cc1F
InChIInChI=1S/C27H28F2N6O3/c1-35-14-17(12-31-35)25(15-3-8-24(38-2)22(29)9-15)34-26(37)16-10-21(28)20-13-30-27(33-23(20)11-16)32-18-4-6-19(36)7-5-18/h3,8-14,18-19,25,36H,4-7H2,1-2H3,(H,34,37)(H,30,32,33)/t18?,19?,25-/m0/s1
InChIKeyXYMVCYFJONBFRB-BRVOVERQSA-N
XLogP3.88
TPSA114.19 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.56
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]-2-[(4-hydroxycyclohexyl)amino]quinazoline-7-carboxamide?
The IUPAC name of 5-fluoro-N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]-2-[(4-hydroxycyclohexyl)amino]quinazoline-7-carboxamide (CID 71247819) is 5-fluoro-N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]-2-[(4-hydroxycyclohexyl)amino]quinazoline-7-carboxamide.
What is the SMILES notation for 5-fluoro-N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]-2-[(4-hydroxycyclohexyl)amino]quinazoline-7-carboxamide?
The canonical SMILES for 5-fluoro-N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]-2-[(4-hydroxycyclohexyl)amino]quinazoline-7-carboxamide is COc1ccc([C@H](NC(=O)c2cc(F)c3cnc(NC4CCC(O)CC4)nc3c2)c2cnn(C)c2)cc1F.
What is the InChIKey of 5-fluoro-N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]-2-[(4-hydroxycyclohexyl)amino]quinazoline-7-carboxamide?
The InChIKey is XYMVCYFJONBFRB-BRVOVERQSA-N. The full InChI is InChI=1S/C27H28F2N6O3/c1-35-14-17(12-31-35)25(15-3-8-24(38-2)22(29)9-15)34-26(37)16-10-21(28)20-13-30-27(33-23(20)11-16)32-18-4-6-19(36)7-5-18/h3,8-14,18-19,25,36H,4-7H2,1-2H3,(H,34,37)(H,30,32,33)/t18?,19?,25-/m0/s1.
What are the key properties of 5-fluoro-N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]-2-[(4-hydroxycyclohexyl)amino]quinazoline-7-carboxamide?
5-fluoro-N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]-2-[(4-hydroxycyclohexyl)amino]quinazoline-7-carboxamide has a molecular weight of 522.56 g/mol, XLogP of 3.88, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]-2-[(4-hydroxycyclohexyl)amino]quinazoline-7-carboxamide is sourced from PubChem (CID 71247819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).