(6aR)-N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-methoxyquinazolin-6-yl]-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxamide

C30H30ClFN6O3 — CID 66634414

IUPAC(6aR)-N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-methoxyquinazolin-6-yl]-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxamide
SMILESCOc1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2cc1NC(=O)N1CC2CCN(C)[C@H]2C1
InChIInChI=1S/C30H30ClFN6O3/c1-37-9-8-19-14-38(15-26(19)37)30(39)36-25-12-22-24(13-28(25)40-2)33-17-34-29(22)35-21-6-7-27(23(31)11-21)41-16-18-4-3-5-20(32)10-18/h3-7,10-13,17,19,26H,8-9,14-16H2,1-2H3,(H,36,39)(H,33,34,35)/t19?,26-/m0/s1
InChIKeySZICWFNKMRTTJQ-SYCQMTRVSA-N
MW577.06 g/mol
LogP5.92
Rot. Bonds7

About (6aR)-N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-methoxyquinazolin-6-yl]-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxamide

(6aR)-N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-methoxyquinazolin-6-yl]-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxamide (PubChem CID 66634414) has the molecular formula C30H30ClFN6O3 and a molecular weight of 577.06 g/mol. Its IUPAC name is (6aR)-N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-methoxyquinazolin-6-yl]-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxamide.

Molecular Properties

Compound Name(6aR)-N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-methoxyquinazolin-6-yl]-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxamide
PubChem CID66634414
Molecular FormulaC30H30ClFN6O3
Molecular Weight577.06 g/mol
Exact Mass576.21
IUPAC Name(6aR)-N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-methoxyquinazolin-6-yl]-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxamide
SMILESCOc1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2cc1NC(=O)N1CC2CCN(C)[C@H]2C1
InChIInChI=1S/C30H30ClFN6O3/c1-37-9-8-19-14-38(15-26(19)37)30(39)36-25-12-22-24(13-28(25)40-2)33-17-34-29(22)35-21-6-7-27(23(31)11-21)41-16-18-4-3-5-20(32)10-18/h3-7,10-13,17,19,26H,8-9,14-16H2,1-2H3,(H,36,39)(H,33,34,35)/t19?,26-/m0/s1
InChIKeySZICWFNKMRTTJQ-SYCQMTRVSA-N
XLogP5.92
TPSA91.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.06
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (6aR)-N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-methoxyquinazolin-6-yl]-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxamide with MolForge

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Related Compounds

(3aS,6aS)-N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxamide
CID 66631558
2-amino-N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-(2-methoxyethoxy)quinazolin-6-yl]propanamide
CID 77269267
N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-ethoxyquinazolin-6-yl]-2-(dithiolan-4-yl)pentanamide
CID 135236786
N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-(2-methoxyethoxy)quinazolin-6-yl]-2-(prop-2-enoylamino)propanamide
CID 67333922
(E)-N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-3-(dimethylamino)prop-2-enamide
CID 66556963
(E)-N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-5-methoxyquinazolin-6-yl]-3-[1-(2-methoxyethyl)pyrrolidin-2-yl]prop-2-enamide
CID 167226641
1-[4-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-6-fluoroquinazolin-7-yl]piperazin-1-yl]prop-2-en-1-one
CID 155565171
7-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-methoxyquinazolin-6-yl]oxyheptanal
CID 143645773
N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-(2,3-dihydroxypropoxy)quinazolin-6-yl]-2-(dithiolan-3-yl)acetamide
CID 135236979
6-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-methoxyquinazolin-6-yl]oxy-1-(methylamino)hexane-1,3,5-triol
CID 143120823
2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]acetic acid
CID 141203089
4-(7-azabicyclo[4.2.0]octan-7-yl)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]but-2-enamide
CID 123386424

Frequently Asked Questions

What is the IUPAC name of (6aR)-N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-methoxyquinazolin-6-yl]-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxamide?
The IUPAC name of (6aR)-N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-methoxyquinazolin-6-yl]-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxamide (CID 66634414) is (6aR)-N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-methoxyquinazolin-6-yl]-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxamide.
What is the SMILES notation for (6aR)-N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-methoxyquinazolin-6-yl]-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxamide?
The canonical SMILES for (6aR)-N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-methoxyquinazolin-6-yl]-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxamide is COc1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2cc1NC(=O)N1CC2CCN(C)[C@H]2C1.
What is the InChIKey of (6aR)-N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-methoxyquinazolin-6-yl]-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxamide?
The InChIKey is SZICWFNKMRTTJQ-SYCQMTRVSA-N. The full InChI is InChI=1S/C30H30ClFN6O3/c1-37-9-8-19-14-38(15-26(19)37)30(39)36-25-12-22-24(13-28(25)40-2)33-17-34-29(22)35-21-6-7-27(23(31)11-21)41-16-18-4-3-5-20(32)10-18/h3-7,10-13,17,19,26H,8-9,14-16H2,1-2H3,(H,36,39)(H,33,34,35)/t19?,26-/m0/s1.
What are the key properties of (6aR)-N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-methoxyquinazolin-6-yl]-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxamide?
(6aR)-N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-methoxyquinazolin-6-yl]-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxamide has a molecular weight of 577.06 g/mol, XLogP of 5.92, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR)-N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-methoxyquinazolin-6-yl]-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxamide is sourced from PubChem (CID 66634414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).