(2R)-N-[3-[[8-(4-fluoro-2-propan-2-yloxyphenyl)quinazolin-2-yl]amino]-4-methylphenyl]-1-methylpyrrolidine-2-carboxamide

C30H32FN5O2 — CID 178178467

IUPAC(2R)-N-[3-[[8-(4-fluoro-2-propan-2-yloxyphenyl)quinazolin-2-yl]amino]-4-methylphenyl]-1-methylpyrrolidine-2-carboxamide
SMILESCc1ccc(NC(=O)[C@H]2CCCN2C)cc1Nc1ncc2cccc(-c3ccc(F)cc3OC(C)C)c2n1
InChIInChI=1S/C30H32FN5O2/c1-18(2)38-27-15-21(31)11-13-23(27)24-8-5-7-20-17-32-30(35-28(20)24)34-25-16-22(12-10-19(25)3)33-29(37)26-9-6-14-36(26)4/h5,7-8,10-13,15-18,26H,6,9,14H2,1-4H3,(H,33,37)(H,32,34,35)/t26-/m1/s1
InChIKeyOVHHJDQOHCBUHK-AREMUKBSSA-N
MW513.62 g/mol
LogP6.31
Rot. Bonds7

About (2R)-N-[3-[[8-(4-fluoro-2-propan-2-yloxyphenyl)quinazolin-2-yl]amino]-4-methylphenyl]-1-methylpyrrolidine-2-carboxamide

(2R)-N-[3-[[8-(4-fluoro-2-propan-2-yloxyphenyl)quinazolin-2-yl]amino]-4-methylphenyl]-1-methylpyrrolidine-2-carboxamide (PubChem CID 178178467) has the molecular formula C30H32FN5O2 and a molecular weight of 513.62 g/mol. Its IUPAC name is (2R)-N-[3-[[8-(4-fluoro-2-propan-2-yloxyphenyl)quinazolin-2-yl]amino]-4-methylphenyl]-1-methylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-[3-[[8-(4-fluoro-2-propan-2-yloxyphenyl)quinazolin-2-yl]amino]-4-methylphenyl]-1-methylpyrrolidine-2-carboxamide
PubChem CID178178467
Molecular FormulaC30H32FN5O2
Molecular Weight513.62 g/mol
Exact Mass513.25
IUPAC Name(2R)-N-[3-[[8-(4-fluoro-2-propan-2-yloxyphenyl)quinazolin-2-yl]amino]-4-methylphenyl]-1-methylpyrrolidine-2-carboxamide
SMILESCc1ccc(NC(=O)[C@H]2CCCN2C)cc1Nc1ncc2cccc(-c3ccc(F)cc3OC(C)C)c2n1
InChIInChI=1S/C30H32FN5O2/c1-18(2)38-27-15-21(31)11-13-23(27)24-8-5-7-20-17-32-30(35-28(20)24)34-25-16-22(12-10-19(25)3)33-29(37)26-9-6-14-36(26)4/h5,7-8,10-13,15-18,26H,6,9,14H2,1-4H3,(H,33,37)(H,32,34,35)/t26-/m1/s1
InChIKeyOVHHJDQOHCBUHK-AREMUKBSSA-N
XLogP6.31
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.62
LogP ≤ 56.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-1-methyl-N-[4-methyl-3-[[8-(2-propan-2-yloxy-3-pyridinyl)quinazolin-2-yl]amino]phenyl]pyrrolidine-2-carboxamide
CID 178178455
N-[5-[[8-[6-(difluoromethoxy)-3-pyridinyl]quinazolin-2-yl]amino]-2-methylphenyl]-1-methylpiperidine-4-carboxamide
CID 178178460
N-(3-cyclohexyl-1-propan-2-ylpyrazol-5-yl)-8-(4-fluoro-2-methoxyphenyl)quinazolin-2-amine
CID 159319999
tert-butyl 4-[2-[5-[[8-(2-ethoxyphenyl)quinazolin-2-yl]amino]-2-methylanilino]-2-oxoethyl]piperazine-1-carboxylate
CID 178178425
N-[4-methyl-3-[7-methyl-2-[(6-methyl-3-pyridinyl)amino]-8-oxopyrido[3,4-d]pyrimidin-6-yl]phenyl]naphthalene-2-carboxamide
CID 159598784
N-(4-fluorophenyl)-8-(1-propan-2-ylpiperidin-4-yl)oxyquinazolin-2-amine
CID 67101978
N-(3-fluorophenyl)-2-(2-propan-2-yloxyanilino)pyrimidine-4-carboxamide
CID 109317966
1-methyl-N-(4-methylphenyl)pyrrolidine-2-carboxamide
CID 110856789
(2R)-1-methyl-N-[4-methyl-3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]piperidine-2-carboxamide
CID 163231794
N,1-dimethyl-4-[4-[[8-[3-(prop-2-enoylamino)phenyl]quinazolin-2-yl]amino]phenyl]piperazine-2-carboxamide
CID 123909291
N-(3,4-dimethylphenyl)-2-(2-propan-2-yloxyanilino)pyrimidine-5-carboxamide
CID 109266715
4-(1-methylpiperidin-3-yl)-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
CID 162645174

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[3-[[8-(4-fluoro-2-propan-2-yloxyphenyl)quinazolin-2-yl]amino]-4-methylphenyl]-1-methylpyrrolidine-2-carboxamide?
The IUPAC name of (2R)-N-[3-[[8-(4-fluoro-2-propan-2-yloxyphenyl)quinazolin-2-yl]amino]-4-methylphenyl]-1-methylpyrrolidine-2-carboxamide (CID 178178467) is (2R)-N-[3-[[8-(4-fluoro-2-propan-2-yloxyphenyl)quinazolin-2-yl]amino]-4-methylphenyl]-1-methylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-N-[3-[[8-(4-fluoro-2-propan-2-yloxyphenyl)quinazolin-2-yl]amino]-4-methylphenyl]-1-methylpyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-N-[3-[[8-(4-fluoro-2-propan-2-yloxyphenyl)quinazolin-2-yl]amino]-4-methylphenyl]-1-methylpyrrolidine-2-carboxamide is Cc1ccc(NC(=O)[C@H]2CCCN2C)cc1Nc1ncc2cccc(-c3ccc(F)cc3OC(C)C)c2n1.
What is the InChIKey of (2R)-N-[3-[[8-(4-fluoro-2-propan-2-yloxyphenyl)quinazolin-2-yl]amino]-4-methylphenyl]-1-methylpyrrolidine-2-carboxamide?
The InChIKey is OVHHJDQOHCBUHK-AREMUKBSSA-N. The full InChI is InChI=1S/C30H32FN5O2/c1-18(2)38-27-15-21(31)11-13-23(27)24-8-5-7-20-17-32-30(35-28(20)24)34-25-16-22(12-10-19(25)3)33-29(37)26-9-6-14-36(26)4/h5,7-8,10-13,15-18,26H,6,9,14H2,1-4H3,(H,33,37)(H,32,34,35)/t26-/m1/s1.
What are the key properties of (2R)-N-[3-[[8-(4-fluoro-2-propan-2-yloxyphenyl)quinazolin-2-yl]amino]-4-methylphenyl]-1-methylpyrrolidine-2-carboxamide?
(2R)-N-[3-[[8-(4-fluoro-2-propan-2-yloxyphenyl)quinazolin-2-yl]amino]-4-methylphenyl]-1-methylpyrrolidine-2-carboxamide has a molecular weight of 513.62 g/mol, XLogP of 6.31, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[3-[[8-(4-fluoro-2-propan-2-yloxyphenyl)quinazolin-2-yl]amino]-4-methylphenyl]-1-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 178178467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).