2-[(E)-2-[4-(3-aminopyrrolidin-1-yl)-6-(3,4-dimethoxyphenyl)pyrimidin-2-yl]ethenyl]-N,N-dimethylquinazolin-4-amine;tert-butyl N-[1-[6-(3,4-dimethoxyphenyl)-2-[(E)-2-[4-(dimethylamino)quinazolin-2-yl]ethenyl]pyrimidin-4-yl]pyrrolidin-3-yl]carbamate;N-[1-[6-(3,4-dimethoxyphenyl)-2-[(E)-2-[4-(dimethylamino)quinazolin-2-yl]ethenyl]pyrimidin-4-yl]pyrrolidin-3-yl]-2-(dimethylamino)acetamide

C93H108N22O9 — CID 160754252

IUPAC2-[(E)-2-[4-(3-aminopyrrolidin-1-yl)-6-(3,4-dimethoxyphenyl)pyrimidin-2-yl]ethenyl]-N,N-dimethylquinazolin-4-amine;tert-butyl N-[1-[6-(3,4-dimethoxyphenyl)-2-[(E)-2-[4-(dimethylamino)quinazolin-2-yl]ethenyl]pyrimidin-4-yl]pyrrolidin-3-yl]carbamate;N-[1-[6-(3,4-dimethoxyphenyl)-2-[(E)-2-[4-(dimethylamino)quinazolin-2-yl]ethenyl]pyrimidin-4-yl]pyrrolidin-3-yl]-2-(dimethylamino)acetamide
SMILESCOc1ccc(-c2cc(N3CCC(N)C3)nc(/C=C/c3nc(N(C)C)c4ccccc4n3)n2)cc1OC.COc1ccc(-c2cc(N3CCC(NC(=O)CN(C)C)C3)nc(/C=C/c3nc(N(C)C)c4ccccc4n3)n2)cc1OC.COc1ccc(-c2cc(N3CCC(NC(=O)OC(C)(C)C)C3)nc(/C=C/c3nc(N(C)C)c4ccccc4n3)n2)cc1OC
InChIInChI=1S/C33H39N7O4.C32H38N8O3.C28H31N7O2/c1-33(2,3)44-32(41)34-22-16-17-40(20-22)30-19-25(21-12-13-26(42-6)27(18-21)43-7)36-28(37-30)14-15-29-35-24-11-9-8-10-23(24)31(38-29)39(4)5;1-38(2)20-31(41)33-22-15-16-40(19-22)30-18-25(21-11-12-26(42-5)27(17-21)43-6)35-28(36-30)13-14-29-34-24-10-8-7-9-23(24)32(37-29)39(3)4;1-34(2)28-20-7-5-6-8-21(20)30-26(33-28)12-11-25-31-22(16-27(32-25)35-14-13-19(29)17-35)18-9-10-23(36-3)24(15-18)37-4/h8-15,18-19,22H,16-17,20H2,1-7H3,(H,34,41);7-14,17-18,22H,15-16,19-20H2,1-6H3,(H,33,41);5-12,15-16,19H,13-14,17,29H2,1-4H3/b15-14+;14-13+;12-11+
InChIKeyRXFJIZSAOAIXLY-QXXBKNFASA-N
MW1678.03 g/mol
LogP12.92
Rot. Bonds25

About 2-[(E)-2-[4-(3-aminopyrrolidin-1-yl)-6-(3,4-dimethoxyphenyl)pyrimidin-2-yl]ethenyl]-N,N-dimethylquinazolin-4-amine;tert-butyl N-[1-[6-(3,4-dimethoxyphenyl)-2-[(E)-2-[4-(dimethylamino)quinazolin-2-yl]ethenyl]pyrimidin-4-yl]pyrrolidin-3-yl]carbamate;N-[1-[6-(3,4-dimethoxyphenyl)-2-[(E)-2-[4-(dimethylamino)quinazolin-2-yl]ethenyl]pyrimidin-4-yl]pyrrolidin-3-yl]-2-(dimethylamino)acetamide

2-[(E)-2-[4-(3-aminopyrrolidin-1-yl)-6-(3,4-dimethoxyphenyl)pyrimidin-2-yl]ethenyl]-N,N-dimethylquinazolin-4-amine;tert-butyl N-[1-[6-(3,4-dimethoxyphenyl)-2-[(E)-2-[4-(dimethylamino)quinazolin-2-yl]ethenyl]pyrimidin-4-yl]pyrrolidin-3-yl]carbamate;N-[1-[6-(3,4-dimethoxyphenyl)-2-[(E)-2-[4-(dimethylamino)quinazolin-2-yl]ethenyl]pyrimidin-4-yl]pyrrolidin-3-yl]-2-(dimethylamino)acetamide (PubChem CID 160754252) has the molecular formula C93H108N22O9 and a molecular weight of 1678.03 g/mol. Its IUPAC name is 2-[(E)-2-[4-(3-aminopyrrolidin-1-yl)-6-(3,4-dimethoxyphenyl)pyrimidin-2-yl]ethenyl]-N,N-dimethylquinazolin-4-amine;tert-butyl N-[1-[6-(3,4-dimethoxyphenyl)-2-[(E)-2-[4-(dimethylamino)quinazolin-2-yl]ethenyl]pyrimidin-4-yl]pyrrolidin-3-yl]carbamate;N-[1-[6-(3,4-dimethoxyphenyl)-2-[(E)-2-[4-(dimethylamino)quinazolin-2-yl]ethenyl]pyrimidin-4-yl]pyrrolidin-3-yl]-2-(dimethylamino)acetamide.

Molecular Properties

Compound Name2-[(E)-2-[4-(3-aminopyrrolidin-1-yl)-6-(3,4-dimethoxyphenyl)pyrimidin-2-yl]ethenyl]-N,N-dimethylquinazolin-4-amine;tert-butyl N-[1-[6-(3,4-dimethoxyphenyl)-2-[(E)-2-[4-(dimethylamino)quinazolin-2-yl]ethenyl]pyrimidin-4-yl]pyrrolidin-3-yl]carbamate;N-[1-[6-(3,4-dimethoxyphenyl)-2-[(E)-2-[4-(dimethylamino)quinazolin-2-yl]ethenyl]pyrimidin-4-yl]pyrrolidin-3-yl]-2-(dimethylamino)acetamide
PubChem CID160754252
Molecular FormulaC93H108N22O9
Molecular Weight1678.03 g/mol
Exact Mass1676.87
IUPAC Name2-[(E)-2-[4-(3-aminopyrrolidin-1-yl)-6-(3,4-dimethoxyphenyl)pyrimidin-2-yl]ethenyl]-N,N-dimethylquinazolin-4-amine;tert-butyl N-[1-[6-(3,4-dimethoxyphenyl)-2-[(E)-2-[4-(dimethylamino)quinazolin-2-yl]ethenyl]pyrimidin-4-yl]pyrrolidin-3-yl]carbamate;N-[1-[6-(3,4-dimethoxyphenyl)-2-[(E)-2-[4-(dimethylamino)quinazolin-2-yl]ethenyl]pyrimidin-4-yl]pyrrolidin-3-yl]-2-(dimethylamino)acetamide
SMILESCOc1ccc(-c2cc(N3CCC(N)C3)nc(/C=C/c3nc(N(C)C)c4ccccc4n3)n2)cc1OC.COc1ccc(-c2cc(N3CCC(NC(=O)CN(C)C)C3)nc(/C=C/c3nc(N(C)C)c4ccccc4n3)n2)cc1OC.COc1ccc(-c2cc(N3CCC(NC(=O)OC(C)(C)C)C3)nc(/C=C/c3nc(N(C)C)c4ccccc4n3)n2)cc1OC
InChIInChI=1S/C33H39N7O4.C32H38N8O3.C28H31N7O2/c1-33(2,3)44-32(41)34-22-16-17-40(20-22)30-19-25(21-12-13-26(42-6)27(18-21)43-7)36-28(37-30)14-15-29-35-24-11-9-8-10-23(24)31(38-29)39(4)5;1-38(2)20-31(41)33-22-15-16-40(19-22)30-18-25(21-11-12-26(42-5)27(17-21)43-6)35-28(36-30)13-14-29-34-24-10-8-7-9-23(24)32(37-29)39(3)4;1-34(2)28-20-7-5-6-8-21(20)30-26(33-28)12-11-25-31-22(16-27(32-25)35-14-13-19(29)17-35)18-9-10-23(36-3)24(15-18)37-4/h8-15,18-19,22H,16-17,20H2,1-7H3,(H,34,41);7-14,17-18,22H,15-16,19-20H2,1-6H3,(H,33,41);5-12,15-16,19H,13-14,17,29H2,1-4H3/b15-14+;14-13+;12-11+
InChIKeyRXFJIZSAOAIXLY-QXXBKNFASA-N
XLogP12.92
TPSA326.19 Ų
H-Bond Donors3
H-Bond Acceptors29
Rotatable Bonds25
Heavy Atoms124
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001678.03
LogP ≤ 512.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1029

Analyze 2-[(E)-2-[4-(3-aminopyrrolidin-1-yl)-6-(3,4-dimethoxyphenyl)pyrimidin-2-yl]ethenyl]-N,N-dimethylquinazolin-4-amine;tert-butyl N-[1-[6-(3,4-dimethoxyphenyl)-2-[(E)-2-[4-(dimethylamino)quinazolin-2-yl]ethenyl]pyrimidin-4-yl]pyrrolidin-3-yl]carbamate;N-[1-[6-(3,4-dimethoxyphenyl)-2-[(E)-2-[4-(dimethylamino)quinazolin-2-yl]ethenyl]pyrimidin-4-yl]pyrrolidin-3-yl]-2-(dimethylamino)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-[4-(3-aminopyrrolidin-1-yl)-6-(3,4-dimethoxyphenyl)pyrimidin-2-yl]ethenyl]-N,N-dimethylquinazolin-4-amine;tert-butyl N-[1-[6-(3,4-dimethoxyphenyl)-2-[(E)-2-[4-(dimethylamino)quinazolin-2-yl]ethenyl]pyrimidin-4-yl]pyrrolidin-3-yl]carbamate;N-[1-[6-(3,4-dimethoxyphenyl)-2-[(E)-2-[4-(dimethylamino)quinazolin-2-yl]ethenyl]pyrimidin-4-yl]pyrrolidin-3-yl]-2-(dimethylamino)acetamide?
The IUPAC name of 2-[(E)-2-[4-(3-aminopyrrolidin-1-yl)-6-(3,4-dimethoxyphenyl)pyrimidin-2-yl]ethenyl]-N,N-dimethylquinazolin-4-amine;tert-butyl N-[1-[6-(3,4-dimethoxyphenyl)-2-[(E)-2-[4-(dimethylamino)quinazolin-2-yl]ethenyl]pyrimidin-4-yl]pyrrolidin-3-yl]carbamate;N-[1-[6-(3,4-dimethoxyphenyl)-2-[(E)-2-[4-(dimethylamino)quinazolin-2-yl]ethenyl]pyrimidin-4-yl]pyrrolidin-3-yl]-2-(dimethylamino)acetamide (CID 160754252) is 2-[(E)-2-[4-(3-aminopyrrolidin-1-yl)-6-(3,4-dimethoxyphenyl)pyrimidin-2-yl]ethenyl]-N,N-dimethylquinazolin-4-amine;tert-butyl N-[1-[6-(3,4-dimethoxyphenyl)-2-[(E)-2-[4-(dimethylamino)quinazolin-2-yl]ethenyl]pyrimidin-4-yl]pyrrolidin-3-yl]carbamate;N-[1-[6-(3,4-dimethoxyphenyl)-2-[(E)-2-[4-(dimethylamino)quinazolin-2-yl]ethenyl]pyrimidin-4-yl]pyrrolidin-3-yl]-2-(dimethylamino)acetamide.
What is the SMILES notation for 2-[(E)-2-[4-(3-aminopyrrolidin-1-yl)-6-(3,4-dimethoxyphenyl)pyrimidin-2-yl]ethenyl]-N,N-dimethylquinazolin-4-amine;tert-butyl N-[1-[6-(3,4-dimethoxyphenyl)-2-[(E)-2-[4-(dimethylamino)quinazolin-2-yl]ethenyl]pyrimidin-4-yl]pyrrolidin-3-yl]carbamate;N-[1-[6-(3,4-dimethoxyphenyl)-2-[(E)-2-[4-(dimethylamino)quinazolin-2-yl]ethenyl]pyrimidin-4-yl]pyrrolidin-3-yl]-2-(dimethylamino)acetamide?
The canonical SMILES for 2-[(E)-2-[4-(3-aminopyrrolidin-1-yl)-6-(3,4-dimethoxyphenyl)pyrimidin-2-yl]ethenyl]-N,N-dimethylquinazolin-4-amine;tert-butyl N-[1-[6-(3,4-dimethoxyphenyl)-2-[(E)-2-[4-(dimethylamino)quinazolin-2-yl]ethenyl]pyrimidin-4-yl]pyrrolidin-3-yl]carbamate;N-[1-[6-(3,4-dimethoxyphenyl)-2-[(E)-2-[4-(dimethylamino)quinazolin-2-yl]ethenyl]pyrimidin-4-yl]pyrrolidin-3-yl]-2-(dimethylamino)acetamide is COc1ccc(-c2cc(N3CCC(N)C3)nc(/C=C/c3nc(N(C)C)c4ccccc4n3)n2)cc1OC.COc1ccc(-c2cc(N3CCC(NC(=O)CN(C)C)C3)nc(/C=C/c3nc(N(C)C)c4ccccc4n3)n2)cc1OC.COc1ccc(-c2cc(N3CCC(NC(=O)OC(C)(C)C)C3)nc(/C=C/c3nc(N(C)C)c4ccccc4n3)n2)cc1OC.
What is the InChIKey of 2-[(E)-2-[4-(3-aminopyrrolidin-1-yl)-6-(3,4-dimethoxyphenyl)pyrimidin-2-yl]ethenyl]-N,N-dimethylquinazolin-4-amine;tert-butyl N-[1-[6-(3,4-dimethoxyphenyl)-2-[(E)-2-[4-(dimethylamino)quinazolin-2-yl]ethenyl]pyrimidin-4-yl]pyrrolidin-3-yl]carbamate;N-[1-[6-(3,4-dimethoxyphenyl)-2-[(E)-2-[4-(dimethylamino)quinazolin-2-yl]ethenyl]pyrimidin-4-yl]pyrrolidin-3-yl]-2-(dimethylamino)acetamide?
The InChIKey is RXFJIZSAOAIXLY-QXXBKNFASA-N. The full InChI is InChI=1S/C33H39N7O4.C32H38N8O3.C28H31N7O2/c1-33(2,3)44-32(41)34-22-16-17-40(20-22)30-19-25(21-12-13-26(42-6)27(18-21)43-7)36-28(37-30)14-15-29-35-24-11-9-8-10-23(24)31(38-29)39(4)5;1-38(2)20-31(41)33-22-15-16-40(19-22)30-18-25(21-11-12-26(42-5)27(17-21)43-6)35-28(36-30)13-14-29-34-24-10-8-7-9-23(24)32(37-29)39(3)4;1-34(2)28-20-7-5-6-8-21(20)30-26(33-28)12-11-25-31-22(16-27(32-25)35-14-13-19(29)17-35)18-9-10-23(36-3)24(15-18)37-4/h8-15,18-19,22H,16-17,20H2,1-7H3,(H,34,41);7-14,17-18,22H,15-16,19-20H2,1-6H3,(H,33,41);5-12,15-16,19H,13-14,17,29H2,1-4H3/b15-14+;14-13+;12-11+.
What are the key properties of 2-[(E)-2-[4-(3-aminopyrrolidin-1-yl)-6-(3,4-dimethoxyphenyl)pyrimidin-2-yl]ethenyl]-N,N-dimethylquinazolin-4-amine;tert-butyl N-[1-[6-(3,4-dimethoxyphenyl)-2-[(E)-2-[4-(dimethylamino)quinazolin-2-yl]ethenyl]pyrimidin-4-yl]pyrrolidin-3-yl]carbamate;N-[1-[6-(3,4-dimethoxyphenyl)-2-[(E)-2-[4-(dimethylamino)quinazolin-2-yl]ethenyl]pyrimidin-4-yl]pyrrolidin-3-yl]-2-(dimethylamino)acetamide?
2-[(E)-2-[4-(3-aminopyrrolidin-1-yl)-6-(3,4-dimethoxyphenyl)pyrimidin-2-yl]ethenyl]-N,N-dimethylquinazolin-4-amine;tert-butyl N-[1-[6-(3,4-dimethoxyphenyl)-2-[(E)-2-[4-(dimethylamino)quinazolin-2-yl]ethenyl]pyrimidin-4-yl]pyrrolidin-3-yl]carbamate;N-[1-[6-(3,4-dimethoxyphenyl)-2-[(E)-2-[4-(dimethylamino)quinazolin-2-yl]ethenyl]pyrimidin-4-yl]pyrrolidin-3-yl]-2-(dimethylamino)acetamide has a molecular weight of 1678.03 g/mol, XLogP of 12.92, 25 rotatable bonds, 3 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-[4-(3-aminopyrrolidin-1-yl)-6-(3,4-dimethoxyphenyl)pyrimidin-2-yl]ethenyl]-N,N-dimethylquinazolin-4-amine;tert-butyl N-[1-[6-(3,4-dimethoxyphenyl)-2-[(E)-2-[4-(dimethylamino)quinazolin-2-yl]ethenyl]pyrimidin-4-yl]pyrrolidin-3-yl]carbamate;N-[1-[6-(3,4-dimethoxyphenyl)-2-[(E)-2-[4-(dimethylamino)quinazolin-2-yl]ethenyl]pyrimidin-4-yl]pyrrolidin-3-yl]-2-(dimethylamino)acetamide is sourced from PubChem (CID 160754252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).