N'-[4-[3-chloro-4-(1,3-thiazole-2-carbonyl)anilino]pyrido[3,4-d]pyrimidin-6-yl]-N-[3-(dimethylamino)propyl]but-2-enediamide

C26H25ClN8O3S — CID 54342926

IUPACN'-[4-[3-chloro-4-(1,3-thiazole-2-carbonyl)anilino]pyrido[3,4-d]pyrimidin-6-yl]-N-[3-(dimethylamino)propyl]but-2-enediamide
SMILESCN(C)CCCNC(=O)C=CC(=O)Nc1cc2c(Nc3ccc(C(=O)c4nccs4)c(Cl)c3)ncnc2cn1
InChIInChI=1S/C26H25ClN8O3S/c1-35(2)10-3-8-28-22(36)6-7-23(37)34-21-13-18-20(14-30-21)31-15-32-25(18)33-16-4-5-17(19(27)12-16)24(38)26-29-9-11-39-26/h4-7,9,11-15H,3,8,10H2,1-2H3,(H,28,36)(H,30,34,37)(H,31,32,33)
InChIKeyUAGDPYPSSLJGSO-UHFFFAOYSA-N
MW565.06 g/mol
LogP3.67
Rot. Bonds11

About N'-[4-[3-chloro-4-(1,3-thiazole-2-carbonyl)anilino]pyrido[3,4-d]pyrimidin-6-yl]-N-[3-(dimethylamino)propyl]but-2-enediamide

N'-[4-[3-chloro-4-(1,3-thiazole-2-carbonyl)anilino]pyrido[3,4-d]pyrimidin-6-yl]-N-[3-(dimethylamino)propyl]but-2-enediamide (PubChem CID 54342926) has the molecular formula C26H25ClN8O3S and a molecular weight of 565.06 g/mol. Its IUPAC name is N'-[4-[3-chloro-4-(1,3-thiazole-2-carbonyl)anilino]pyrido[3,4-d]pyrimidin-6-yl]-N-[3-(dimethylamino)propyl]but-2-enediamide.

Molecular Properties

Compound NameN'-[4-[3-chloro-4-(1,3-thiazole-2-carbonyl)anilino]pyrido[3,4-d]pyrimidin-6-yl]-N-[3-(dimethylamino)propyl]but-2-enediamide
PubChem CID54342926
Molecular FormulaC26H25ClN8O3S
Molecular Weight565.06 g/mol
Exact Mass564.15
IUPAC NameN'-[4-[3-chloro-4-(1,3-thiazole-2-carbonyl)anilino]pyrido[3,4-d]pyrimidin-6-yl]-N-[3-(dimethylamino)propyl]but-2-enediamide
SMILESCN(C)CCCNC(=O)C=CC(=O)Nc1cc2c(Nc3ccc(C(=O)c4nccs4)c(Cl)c3)ncnc2cn1
InChIInChI=1S/C26H25ClN8O3S/c1-35(2)10-3-8-28-22(36)6-7-23(37)34-21-13-18-20(14-30-21)31-15-32-25(18)33-16-4-5-17(19(27)12-16)24(38)26-29-9-11-39-26/h4-7,9,11-15H,3,8,10H2,1-2H3,(H,28,36)(H,30,34,37)(H,31,32,33)
InChIKeyUAGDPYPSSLJGSO-UHFFFAOYSA-N
XLogP3.67
TPSA142.10 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.06
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-N'-[4-(3-chloro-4-fluoroanilino)-7-fluoroquinazolin-6-yl]-N-[3-(dimethylamino)propyl]but-2-enediamide
CID 18176115
N'-[4-[3-chloro-4-(pyridin-4-ylmethoxy)anilino]quinazolin-6-yl]-N-[3-(dimethylamino)propyl]but-2-enediamide
CID 54043765
4-(dimethylamino)-N-[4-(4-fluoro-3-methylanilino)pyrido[3,4-d]pyrimidin-6-yl]but-2-enamide
CID 91280354
(E)-4-(dimethylamino)-N-[4-[4-(pyridin-2-ylmethyl)anilino]pyrido[3,4-d]pyrimidin-6-yl]but-2-enamide
CID 134150331
(E)-N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-4-[3-(dimethylamino)propylamino]but-2-enamide
CID 90655161
N-[4-[3-methyl-4-(thiophen-3-ylmethyl)anilino]pyrido[3,4-d]pyrimidin-6-yl]but-2-enamide
CID 54007809
methyl 2-[3-[[(E)-4-[[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]amino]-4-oxobut-2-enoyl]amino]propyl-methylamino]acetate
CID 22269988
(E)-N-[4-[3-bromo-4-(pyridin-2-ylmethoxy)anilino]pyrido[3,4-d]pyrimidin-6-yl]pent-2-enamide
CID 118700641
N-[4-(3-chloro-4-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]hex-2-ynamide
CID 11632391
2-(4-methylpiperazin-1-yl)ethyl (E)-5-[[4-(3-chloro-4-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]-5-oxopent-3-enoate
CID 57478968
N-[3-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]amino]-3-oxopropyl]-N'-(2-hydroxyethyl)-N'-methylbut-2-enediamide
CID 67334203
N'-[4-(6-chloro-2,3-dihydro-1H-indol-3-yl)quinazolin-6-yl]-N-[3-(dimethylamino)propyl]but-2-enediamide
CID 67601151

Frequently Asked Questions

What is the IUPAC name of N'-[4-[3-chloro-4-(1,3-thiazole-2-carbonyl)anilino]pyrido[3,4-d]pyrimidin-6-yl]-N-[3-(dimethylamino)propyl]but-2-enediamide?
The IUPAC name of N'-[4-[3-chloro-4-(1,3-thiazole-2-carbonyl)anilino]pyrido[3,4-d]pyrimidin-6-yl]-N-[3-(dimethylamino)propyl]but-2-enediamide (CID 54342926) is N'-[4-[3-chloro-4-(1,3-thiazole-2-carbonyl)anilino]pyrido[3,4-d]pyrimidin-6-yl]-N-[3-(dimethylamino)propyl]but-2-enediamide.
What is the SMILES notation for N'-[4-[3-chloro-4-(1,3-thiazole-2-carbonyl)anilino]pyrido[3,4-d]pyrimidin-6-yl]-N-[3-(dimethylamino)propyl]but-2-enediamide?
The canonical SMILES for N'-[4-[3-chloro-4-(1,3-thiazole-2-carbonyl)anilino]pyrido[3,4-d]pyrimidin-6-yl]-N-[3-(dimethylamino)propyl]but-2-enediamide is CN(C)CCCNC(=O)C=CC(=O)Nc1cc2c(Nc3ccc(C(=O)c4nccs4)c(Cl)c3)ncnc2cn1.
What is the InChIKey of N'-[4-[3-chloro-4-(1,3-thiazole-2-carbonyl)anilino]pyrido[3,4-d]pyrimidin-6-yl]-N-[3-(dimethylamino)propyl]but-2-enediamide?
The InChIKey is UAGDPYPSSLJGSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN8O3S/c1-35(2)10-3-8-28-22(36)6-7-23(37)34-21-13-18-20(14-30-21)31-15-32-25(18)33-16-4-5-17(19(27)12-16)24(38)26-29-9-11-39-26/h4-7,9,11-15H,3,8,10H2,1-2H3,(H,28,36)(H,30,34,37)(H,31,32,33).
What are the key properties of N'-[4-[3-chloro-4-(1,3-thiazole-2-carbonyl)anilino]pyrido[3,4-d]pyrimidin-6-yl]-N-[3-(dimethylamino)propyl]but-2-enediamide?
N'-[4-[3-chloro-4-(1,3-thiazole-2-carbonyl)anilino]pyrido[3,4-d]pyrimidin-6-yl]-N-[3-(dimethylamino)propyl]but-2-enediamide has a molecular weight of 565.06 g/mol, XLogP of 3.67, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-[3-chloro-4-(1,3-thiazole-2-carbonyl)anilino]pyrido[3,4-d]pyrimidin-6-yl]-N-[3-(dimethylamino)propyl]but-2-enediamide is sourced from PubChem (CID 54342926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).