(2R)-1-methyl-N-[4-methyl-3-[[8-(2-propan-2-yloxy-3-pyridinyl)quinazolin-2-yl]amino]phenyl]pyrrolidine-2-carboxamide

C29H32N6O2 — CID 178178455

IUPAC(2R)-1-methyl-N-[4-methyl-3-[[8-(2-propan-2-yloxy-3-pyridinyl)quinazolin-2-yl]amino]phenyl]pyrrolidine-2-carboxamide
SMILESCc1ccc(NC(=O)[C@H]2CCCN2C)cc1Nc1ncc2cccc(-c3cccnc3OC(C)C)c2n1
InChIInChI=1S/C29H32N6O2/c1-18(2)37-28-23(10-6-14-30-28)22-9-5-8-20-17-31-29(34-26(20)22)33-24-16-21(13-12-19(24)3)32-27(36)25-11-7-15-35(25)4/h5-6,8-10,12-14,16-18,25H,7,11,15H2,1-4H3,(H,32,36)(H,31,33,34)/t25-/m1/s1
InChIKeyTYSCWHNLDSLJEH-RUZDIDTESA-N
MW496.62 g/mol
LogP5.56
Rot. Bonds7

About (2R)-1-methyl-N-[4-methyl-3-[[8-(2-propan-2-yloxy-3-pyridinyl)quinazolin-2-yl]amino]phenyl]pyrrolidine-2-carboxamide

(2R)-1-methyl-N-[4-methyl-3-[[8-(2-propan-2-yloxy-3-pyridinyl)quinazolin-2-yl]amino]phenyl]pyrrolidine-2-carboxamide (PubChem CID 178178455) has the molecular formula C29H32N6O2 and a molecular weight of 496.62 g/mol. Its IUPAC name is (2R)-1-methyl-N-[4-methyl-3-[[8-(2-propan-2-yloxy-3-pyridinyl)quinazolin-2-yl]amino]phenyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-1-methyl-N-[4-methyl-3-[[8-(2-propan-2-yloxy-3-pyridinyl)quinazolin-2-yl]amino]phenyl]pyrrolidine-2-carboxamide
PubChem CID178178455
Molecular FormulaC29H32N6O2
Molecular Weight496.62 g/mol
Exact Mass496.26
IUPAC Name(2R)-1-methyl-N-[4-methyl-3-[[8-(2-propan-2-yloxy-3-pyridinyl)quinazolin-2-yl]amino]phenyl]pyrrolidine-2-carboxamide
SMILESCc1ccc(NC(=O)[C@H]2CCCN2C)cc1Nc1ncc2cccc(-c3cccnc3OC(C)C)c2n1
InChIInChI=1S/C29H32N6O2/c1-18(2)37-28-23(10-6-14-30-28)22-9-5-8-20-17-31-29(34-26(20)22)33-24-16-21(13-12-19(24)3)32-27(36)25-11-7-15-35(25)4/h5-6,8-10,12-14,16-18,25H,7,11,15H2,1-4H3,(H,32,36)(H,31,33,34)/t25-/m1/s1
InChIKeyTYSCWHNLDSLJEH-RUZDIDTESA-N
XLogP5.56
TPSA92.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.62
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-N-[3-[[8-(4-fluoro-2-propan-2-yloxyphenyl)quinazolin-2-yl]amino]-4-methylphenyl]-1-methylpyrrolidine-2-carboxamide
CID 178178467
N-[5-[[8-[6-(difluoromethoxy)-3-pyridinyl]quinazolin-2-yl]amino]-2-methylphenyl]-1-methylpiperidine-4-carboxamide
CID 178178460
4-(1-methylpiperidin-3-yl)-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
CID 162645174
N-(3-chloro-4-methylphenyl)-2-(quinolin-8-ylamino)pyrimidine-5-carboxamide
CID 109269168
(2S)-N-(2-methyl-5-propan-2-ylphenyl)-1-quinolin-8-ylsulfonylpyrrolidine-2-carboxamide
CID 50897765
N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-(1-propylpiperidin-3-yl)benzamide
CID 155689014
1-methyl-N-(4-methylphenyl)pyrrolidine-2-carboxamide
CID 110856789
N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-[(1-methylpyrrolidin-3-yl)amino]benzamide
CID 11202429
N-[4-methyl-3-[(4-pyridin-4-ylpyrimidin-2-yl)amino]phenyl]cyclohexanecarboxamide
CID 90906951
(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
tert-butyl 4-[2-[5-[[8-(2-ethoxyphenyl)quinazolin-2-yl]amino]-2-methylanilino]-2-oxoethyl]piperazine-1-carboxylate
CID 178178425

Frequently Asked Questions

What is the IUPAC name of (2R)-1-methyl-N-[4-methyl-3-[[8-(2-propan-2-yloxy-3-pyridinyl)quinazolin-2-yl]amino]phenyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2R)-1-methyl-N-[4-methyl-3-[[8-(2-propan-2-yloxy-3-pyridinyl)quinazolin-2-yl]amino]phenyl]pyrrolidine-2-carboxamide (CID 178178455) is (2R)-1-methyl-N-[4-methyl-3-[[8-(2-propan-2-yloxy-3-pyridinyl)quinazolin-2-yl]amino]phenyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-1-methyl-N-[4-methyl-3-[[8-(2-propan-2-yloxy-3-pyridinyl)quinazolin-2-yl]amino]phenyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-1-methyl-N-[4-methyl-3-[[8-(2-propan-2-yloxy-3-pyridinyl)quinazolin-2-yl]amino]phenyl]pyrrolidine-2-carboxamide is Cc1ccc(NC(=O)[C@H]2CCCN2C)cc1Nc1ncc2cccc(-c3cccnc3OC(C)C)c2n1.
What is the InChIKey of (2R)-1-methyl-N-[4-methyl-3-[[8-(2-propan-2-yloxy-3-pyridinyl)quinazolin-2-yl]amino]phenyl]pyrrolidine-2-carboxamide?
The InChIKey is TYSCWHNLDSLJEH-RUZDIDTESA-N. The full InChI is InChI=1S/C29H32N6O2/c1-18(2)37-28-23(10-6-14-30-28)22-9-5-8-20-17-31-29(34-26(20)22)33-24-16-21(13-12-19(24)3)32-27(36)25-11-7-15-35(25)4/h5-6,8-10,12-14,16-18,25H,7,11,15H2,1-4H3,(H,32,36)(H,31,33,34)/t25-/m1/s1.
What are the key properties of (2R)-1-methyl-N-[4-methyl-3-[[8-(2-propan-2-yloxy-3-pyridinyl)quinazolin-2-yl]amino]phenyl]pyrrolidine-2-carboxamide?
(2R)-1-methyl-N-[4-methyl-3-[[8-(2-propan-2-yloxy-3-pyridinyl)quinazolin-2-yl]amino]phenyl]pyrrolidine-2-carboxamide has a molecular weight of 496.62 g/mol, XLogP of 5.56, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-methyl-N-[4-methyl-3-[[8-(2-propan-2-yloxy-3-pyridinyl)quinazolin-2-yl]amino]phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 178178455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).