(3E,5E)-5-[3-[4-[(1Z)-1-(2,3-dihydrothiophen-4-yl)buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-N,N-dimethylhepta-1,3,5-trien-3-amine;ethane;5-pyridin-3-yl-3-(5-thiophen-3-yl-1,4-dihydropyrido[2,3-d]pyrimidine-2-carboximidoyl)pyridin-2-amine

C51H53N13S2 — CID 145038452

IUPAC(3E,5E)-5-[3-[4-[(1Z)-1-(2,3-dihydrothiophen-4-yl)buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-N,N-dimethylhepta-1,3,5-trien-3-amine;ethane;5-pyridin-3-yl-3-(5-thiophen-3-yl-1,4-dihydropyrido[2,3-d]pyrimidine-2-carboximidoyl)pyridin-2-amine
SMILESC=C/C=C(/C1=CSCC1)c1nc(-c2[nH]nc3ncc(C(=C/C)/C=C(\C=C)N(C)C)cc23)[nH]c1C.CC.[H]/N=C(\C1=NCc2c(-c3ccsc3)ccnc2N1)c1cc(-c2cccnc2)cnc1N
InChIInChI=1S/C27H30N6S.C22H17N7S.C2H6/c1-7-10-22(19-11-12-34-16-19)24-17(4)29-27(30-24)25-23-14-20(15-28-26(23)32-31-25)18(8-2)13-21(9-3)33(5)6;23-19(17-8-15(10-27-20(17)24)13-2-1-5-25-9-13)22-28-11-18-16(14-4-7-30-12-14)3-6-26-21(18)29-22;1-2/h7-10,13-16H,1,3,11-12H2,2,4-6H3,(H,29,30)(H,28,31,32);1-10,12,23H,11H2,(H2,24,27)(H,26,28,29);1-2H3/b18-8+,21-13+,22-10-;23-19-;
InChIKeyXQIAVKNTZBZAQJ-VCLYCWJLSA-N
MW912.21 g/mol
LogP11.55
Rot. Bonds12

About (3E,5E)-5-[3-[4-[(1Z)-1-(2,3-dihydrothiophen-4-yl)buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-N,N-dimethylhepta-1,3,5-trien-3-amine;ethane;5-pyridin-3-yl-3-(5-thiophen-3-yl-1,4-dihydropyrido[2,3-d]pyrimidine-2-carboximidoyl)pyridin-2-amine

(3E,5E)-5-[3-[4-[(1Z)-1-(2,3-dihydrothiophen-4-yl)buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-N,N-dimethylhepta-1,3,5-trien-3-amine;ethane;5-pyridin-3-yl-3-(5-thiophen-3-yl-1,4-dihydropyrido[2,3-d]pyrimidine-2-carboximidoyl)pyridin-2-amine (PubChem CID 145038452) has the molecular formula C51H53N13S2 and a molecular weight of 912.21 g/mol. Its IUPAC name is (3E,5E)-5-[3-[4-[(1Z)-1-(2,3-dihydrothiophen-4-yl)buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-N,N-dimethylhepta-1,3,5-trien-3-amine;ethane;5-pyridin-3-yl-3-(5-thiophen-3-yl-1,4-dihydropyrido[2,3-d]pyrimidine-2-carboximidoyl)pyridin-2-amine.

Molecular Properties

Compound Name(3E,5E)-5-[3-[4-[(1Z)-1-(2,3-dihydrothiophen-4-yl)buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-N,N-dimethylhepta-1,3,5-trien-3-amine;ethane;5-pyridin-3-yl-3-(5-thiophen-3-yl-1,4-dihydropyrido[2,3-d]pyrimidine-2-carboximidoyl)pyridin-2-amine
PubChem CID145038452
Molecular FormulaC51H53N13S2
Molecular Weight912.21 g/mol
Exact Mass911.40
IUPAC Name(3E,5E)-5-[3-[4-[(1Z)-1-(2,3-dihydrothiophen-4-yl)buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-N,N-dimethylhepta-1,3,5-trien-3-amine;ethane;5-pyridin-3-yl-3-(5-thiophen-3-yl-1,4-dihydropyrido[2,3-d]pyrimidine-2-carboximidoyl)pyridin-2-amine
SMILESC=C/C=C(/C1=CSCC1)c1nc(-c2[nH]nc3ncc(C(=C/C)/C=C(\C=C)N(C)C)cc23)[nH]c1C.CC.[H]/N=C(\C1=NCc2c(-c3ccsc3)ccnc2N1)c1cc(-c2cccnc2)cnc1N
InChIInChI=1S/C27H30N6S.C22H17N7S.C2H6/c1-7-10-22(19-11-12-34-16-19)24-17(4)29-27(30-24)25-23-14-20(15-28-26(23)32-31-25)18(8-2)13-21(9-3)33(5)6;23-19(17-8-15(10-27-20(17)24)13-2-1-5-25-9-13)22-28-11-18-16(14-4-7-30-12-14)3-6-26-21(18)29-22;1-2/h7-10,13-16H,1,3,11-12H2,2,4-6H3,(H,29,30)(H,28,31,32);1-10,12,23H,11H2,(H2,24,27)(H,26,28,29);1-2H3/b18-8+,21-13+,22-10-;23-19-;
InChIKeyXQIAVKNTZBZAQJ-VCLYCWJLSA-N
XLogP11.55
TPSA186.42 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500912.21
LogP ≤ 511.55
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (3E,5E)-5-[3-[4-[(1Z)-1-(2,3-dihydrothiophen-4-yl)buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-N,N-dimethylhepta-1,3,5-trien-3-amine;ethane;5-pyridin-3-yl-3-(5-thiophen-3-yl-1,4-dihydropyrido[2,3-d]pyrimidine-2-carboximidoyl)pyridin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3E,5E)-5-[3-[4-[(1Z)-1-(2,3-dihydrothiophen-4-yl)buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-N,N-dimethylhepta-1,3,5-trien-3-amine;ethane;5-pyridin-3-yl-3-(5-thiophen-3-yl-1,4-dihydropyrido[2,3-d]pyrimidine-2-carboximidoyl)pyridin-2-amine?
The IUPAC name of (3E,5E)-5-[3-[4-[(1Z)-1-(2,3-dihydrothiophen-4-yl)buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-N,N-dimethylhepta-1,3,5-trien-3-amine;ethane;5-pyridin-3-yl-3-(5-thiophen-3-yl-1,4-dihydropyrido[2,3-d]pyrimidine-2-carboximidoyl)pyridin-2-amine (CID 145038452) is (3E,5E)-5-[3-[4-[(1Z)-1-(2,3-dihydrothiophen-4-yl)buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-N,N-dimethylhepta-1,3,5-trien-3-amine;ethane;5-pyridin-3-yl-3-(5-thiophen-3-yl-1,4-dihydropyrido[2,3-d]pyrimidine-2-carboximidoyl)pyridin-2-amine.
What is the SMILES notation for (3E,5E)-5-[3-[4-[(1Z)-1-(2,3-dihydrothiophen-4-yl)buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-N,N-dimethylhepta-1,3,5-trien-3-amine;ethane;5-pyridin-3-yl-3-(5-thiophen-3-yl-1,4-dihydropyrido[2,3-d]pyrimidine-2-carboximidoyl)pyridin-2-amine?
The canonical SMILES for (3E,5E)-5-[3-[4-[(1Z)-1-(2,3-dihydrothiophen-4-yl)buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-N,N-dimethylhepta-1,3,5-trien-3-amine;ethane;5-pyridin-3-yl-3-(5-thiophen-3-yl-1,4-dihydropyrido[2,3-d]pyrimidine-2-carboximidoyl)pyridin-2-amine is C=C/C=C(/C1=CSCC1)c1nc(-c2[nH]nc3ncc(C(=C/C)/C=C(\C=C)N(C)C)cc23)[nH]c1C.CC.[H]/N=C(\C1=NCc2c(-c3ccsc3)ccnc2N1)c1cc(-c2cccnc2)cnc1N.
What is the InChIKey of (3E,5E)-5-[3-[4-[(1Z)-1-(2,3-dihydrothiophen-4-yl)buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-N,N-dimethylhepta-1,3,5-trien-3-amine;ethane;5-pyridin-3-yl-3-(5-thiophen-3-yl-1,4-dihydropyrido[2,3-d]pyrimidine-2-carboximidoyl)pyridin-2-amine?
The InChIKey is XQIAVKNTZBZAQJ-VCLYCWJLSA-N. The full InChI is InChI=1S/C27H30N6S.C22H17N7S.C2H6/c1-7-10-22(19-11-12-34-16-19)24-17(4)29-27(30-24)25-23-14-20(15-28-26(23)32-31-25)18(8-2)13-21(9-3)33(5)6;23-19(17-8-15(10-27-20(17)24)13-2-1-5-25-9-13)22-28-11-18-16(14-4-7-30-12-14)3-6-26-21(18)29-22;1-2/h7-10,13-16H,1,3,11-12H2,2,4-6H3,(H,29,30)(H,28,31,32);1-10,12,23H,11H2,(H2,24,27)(H,26,28,29);1-2H3/b18-8+,21-13+,22-10-;23-19-;.
What are the key properties of (3E,5E)-5-[3-[4-[(1Z)-1-(2,3-dihydrothiophen-4-yl)buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-N,N-dimethylhepta-1,3,5-trien-3-amine;ethane;5-pyridin-3-yl-3-(5-thiophen-3-yl-1,4-dihydropyrido[2,3-d]pyrimidine-2-carboximidoyl)pyridin-2-amine?
(3E,5E)-5-[3-[4-[(1Z)-1-(2,3-dihydrothiophen-4-yl)buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-N,N-dimethylhepta-1,3,5-trien-3-amine;ethane;5-pyridin-3-yl-3-(5-thiophen-3-yl-1,4-dihydropyrido[2,3-d]pyrimidine-2-carboximidoyl)pyridin-2-amine has a molecular weight of 912.21 g/mol, XLogP of 11.55, 12 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-5-[3-[4-[(1Z)-1-(2,3-dihydrothiophen-4-yl)buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-N,N-dimethylhepta-1,3,5-trien-3-amine;ethane;5-pyridin-3-yl-3-(5-thiophen-3-yl-1,4-dihydropyrido[2,3-d]pyrimidine-2-carboximidoyl)pyridin-2-amine is sourced from PubChem (CID 145038452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).