1-[5-[[4-[[(1R)-1-(5-amino-2-fluoro-3-methylphenyl)ethyl]amino]-2-methylquinazolin-6-yl]-methylamino]-2-methoxy-3-pyridinyl]-3-methylimidazolidin-2-one

C29H33FN8O2 — CID 166541097

IUPAC1-[5-[[4-[[(1R)-1-(5-amino-2-fluoro-3-methylphenyl)ethyl]amino]-2-methylquinazolin-6-yl]-methylamino]-2-methoxy-3-pyridinyl]-3-methylimidazolidin-2-one
SMILESCOc1ncc(N(C)c2ccc3nc(C)nc(N[C@H](C)c4cc(N)cc(C)c4F)c3c2)cc1N1CCN(C)C1=O
InChIInChI=1S/C29H33FN8O2/c1-16-11-19(31)12-22(26(16)30)17(2)33-27-23-13-20(7-8-24(23)34-18(3)35-27)37(5)21-14-25(28(40-6)32-15-21)38-10-9-36(4)29(38)39/h7-8,11-15,17H,9-10,31H2,1-6H3,(H,33,34,35)/t17-/m1/s1
InChIKeyPRTYPSHBRHOSBD-QGZVFWFLSA-N
MW544.64 g/mol
LogP5.18
Rot. Bonds7

About 1-[5-[[4-[[(1R)-1-(5-amino-2-fluoro-3-methylphenyl)ethyl]amino]-2-methylquinazolin-6-yl]-methylamino]-2-methoxy-3-pyridinyl]-3-methylimidazolidin-2-one

1-[5-[[4-[[(1R)-1-(5-amino-2-fluoro-3-methylphenyl)ethyl]amino]-2-methylquinazolin-6-yl]-methylamino]-2-methoxy-3-pyridinyl]-3-methylimidazolidin-2-one (PubChem CID 166541097) has the molecular formula C29H33FN8O2 and a molecular weight of 544.64 g/mol. Its IUPAC name is 1-[5-[[4-[[(1R)-1-(5-amino-2-fluoro-3-methylphenyl)ethyl]amino]-2-methylquinazolin-6-yl]-methylamino]-2-methoxy-3-pyridinyl]-3-methylimidazolidin-2-one.

Molecular Properties

Compound Name1-[5-[[4-[[(1R)-1-(5-amino-2-fluoro-3-methylphenyl)ethyl]amino]-2-methylquinazolin-6-yl]-methylamino]-2-methoxy-3-pyridinyl]-3-methylimidazolidin-2-one
PubChem CID166541097
Molecular FormulaC29H33FN8O2
Molecular Weight544.64 g/mol
Exact Mass544.27
IUPAC Name1-[5-[[4-[[(1R)-1-(5-amino-2-fluoro-3-methylphenyl)ethyl]amino]-2-methylquinazolin-6-yl]-methylamino]-2-methoxy-3-pyridinyl]-3-methylimidazolidin-2-one
SMILESCOc1ncc(N(C)c2ccc3nc(C)nc(N[C@H](C)c4cc(N)cc(C)c4F)c3c2)cc1N1CCN(C)C1=O
InChIInChI=1S/C29H33FN8O2/c1-16-11-19(31)12-22(26(16)30)17(2)33-27-23-13-20(7-8-24(23)34-18(3)35-27)37(5)21-14-25(28(40-6)32-15-21)38-10-9-36(4)29(38)39/h7-8,11-15,17H,9-10,31H2,1-6H3,(H,33,34,35)/t17-/m1/s1
InChIKeyPRTYPSHBRHOSBD-QGZVFWFLSA-N
XLogP5.18
TPSA112.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.64
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

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N-[5-[4-[(1-acetylpiperidin-4-yl)amino]quinazolin-6-yl]-2-methoxy-3-pyridinyl]methanesulfonamide
CID 155539520
N-[2-methoxy-5-[4-[[(3S)-1-(oxane-4-carbonyl)pyrrolidin-3-yl]amino]quinazolin-6-yl]-3-pyridinyl]methanesulfonamide
CID 155551961
N-(1-(4-(3-methoxypyridin-4-yl)cyclohexyl)azetidin-3-yl)-2-((6-(trifluoromethyl)quinazolin-4-yl)amino)acetamide
CID 54772206
methyl N-[1-[2-[3-(2-methoxy-3-pyridinyl)phenyl]pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-yl]carbamate
CID 70643905
2-N-[1-(5-fluoropyrimidin-2-yl)ethyl]-6-methoxy-4-N-(1-methylimidazol-4-yl)quinazoline-2,4-diamine
CID 76317888
cyclohexyl-[(3S)-3-[[6-(6-methoxy-3-pyridinyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]methanone
CID 145967913
1-[(3S)-3-[[6-(6-methoxy-3-pyridinyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one
CID 145969468
[(3S)-3-[[6-(6-methoxy-3-pyridinyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]-(oxan-4-yl)methanone
CID 145987952
tert-butyl (3S)-3-[[6-(6-methoxy-3-pyridinyl)quinazolin-4-yl]amino]pyrrolidine-1-carboxylate
CID 145988183

Frequently Asked Questions

What is the IUPAC name of 1-[5-[[4-[[(1R)-1-(5-amino-2-fluoro-3-methylphenyl)ethyl]amino]-2-methylquinazolin-6-yl]-methylamino]-2-methoxy-3-pyridinyl]-3-methylimidazolidin-2-one?
The IUPAC name of 1-[5-[[4-[[(1R)-1-(5-amino-2-fluoro-3-methylphenyl)ethyl]amino]-2-methylquinazolin-6-yl]-methylamino]-2-methoxy-3-pyridinyl]-3-methylimidazolidin-2-one (CID 166541097) is 1-[5-[[4-[[(1R)-1-(5-amino-2-fluoro-3-methylphenyl)ethyl]amino]-2-methylquinazolin-6-yl]-methylamino]-2-methoxy-3-pyridinyl]-3-methylimidazolidin-2-one.
What is the SMILES notation for 1-[5-[[4-[[(1R)-1-(5-amino-2-fluoro-3-methylphenyl)ethyl]amino]-2-methylquinazolin-6-yl]-methylamino]-2-methoxy-3-pyridinyl]-3-methylimidazolidin-2-one?
The canonical SMILES for 1-[5-[[4-[[(1R)-1-(5-amino-2-fluoro-3-methylphenyl)ethyl]amino]-2-methylquinazolin-6-yl]-methylamino]-2-methoxy-3-pyridinyl]-3-methylimidazolidin-2-one is COc1ncc(N(C)c2ccc3nc(C)nc(N[C@H](C)c4cc(N)cc(C)c4F)c3c2)cc1N1CCN(C)C1=O.
What is the InChIKey of 1-[5-[[4-[[(1R)-1-(5-amino-2-fluoro-3-methylphenyl)ethyl]amino]-2-methylquinazolin-6-yl]-methylamino]-2-methoxy-3-pyridinyl]-3-methylimidazolidin-2-one?
The InChIKey is PRTYPSHBRHOSBD-QGZVFWFLSA-N. The full InChI is InChI=1S/C29H33FN8O2/c1-16-11-19(31)12-22(26(16)30)17(2)33-27-23-13-20(7-8-24(23)34-18(3)35-27)37(5)21-14-25(28(40-6)32-15-21)38-10-9-36(4)29(38)39/h7-8,11-15,17H,9-10,31H2,1-6H3,(H,33,34,35)/t17-/m1/s1.
What are the key properties of 1-[5-[[4-[[(1R)-1-(5-amino-2-fluoro-3-methylphenyl)ethyl]amino]-2-methylquinazolin-6-yl]-methylamino]-2-methoxy-3-pyridinyl]-3-methylimidazolidin-2-one?
1-[5-[[4-[[(1R)-1-(5-amino-2-fluoro-3-methylphenyl)ethyl]amino]-2-methylquinazolin-6-yl]-methylamino]-2-methoxy-3-pyridinyl]-3-methylimidazolidin-2-one has a molecular weight of 544.64 g/mol, XLogP of 5.18, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[[4-[[(1R)-1-(5-amino-2-fluoro-3-methylphenyl)ethyl]amino]-2-methylquinazolin-6-yl]-methylamino]-2-methoxy-3-pyridinyl]-3-methylimidazolidin-2-one is sourced from PubChem (CID 166541097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).