N-[5-[[4-(benzotriazol-1-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-formylphenyl]prop-2-enamide

C25H27N9O2 — CID 137421154

IUPACN-[5-[[4-(benzotriazol-1-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-formylphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2nccc(-n3nnc4ccccc43)n2)c(C=O)cc1N(C)CCN(C)C
InChIInChI=1S/C25H27N9O2/c1-5-24(36)27-20-15-19(17(16-35)14-22(20)33(4)13-12-32(2)3)28-25-26-11-10-23(29-25)34-21-9-7-6-8-18(21)30-31-34/h5-11,14-16H,1,12-13H2,2-4H3,(H,27,36)(H,26,28,29)
InChIKeyXTPRTESAZTWTRR-UHFFFAOYSA-N
MW485.55 g/mol
LogP2.89
Rot. Bonds10

About N-[5-[[4-(benzotriazol-1-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-formylphenyl]prop-2-enamide

N-[5-[[4-(benzotriazol-1-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-formylphenyl]prop-2-enamide (PubChem CID 137421154) has the molecular formula C25H27N9O2 and a molecular weight of 485.55 g/mol. Its IUPAC name is N-[5-[[4-(benzotriazol-1-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-formylphenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[5-[[4-(benzotriazol-1-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-formylphenyl]prop-2-enamide
PubChem CID137421154
Molecular FormulaC25H27N9O2
Molecular Weight485.55 g/mol
Exact Mass485.23
IUPAC NameN-[5-[[4-(benzotriazol-1-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-formylphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2nccc(-n3nnc4ccccc43)n2)c(C=O)cc1N(C)CCN(C)C
InChIInChI=1S/C25H27N9O2/c1-5-24(36)27-20-15-19(17(16-35)14-22(20)33(4)13-12-32(2)3)28-25-26-11-10-23(29-25)34-21-9-7-6-8-18(21)30-31-34/h5-11,14-16H,1,12-13H2,2-4H3,(H,27,36)(H,26,28,29)
InChIKeyXTPRTESAZTWTRR-UHFFFAOYSA-N
XLogP2.89
TPSA121.17 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.55
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(2-methylbenzimidazol-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 118913163
N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methyl-5-[[4-(3-methyl-2-oxobenzimidazol-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 126670209
N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(2-oxo-3-propan-2-ylbenzimidazol-1-yl)pyrimidin-2-yl]amino]-4-propan-2-ylphenyl]prop-2-enamide
CID 126670313
N-[2-[2-(dimethylamino)ethyl-methylamino]-4-(hydroxymethyl)-5-[[4-(2-oxo-3-propan-2-ylbenzimidazol-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 126670308
N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(4-hydroxyindol-1-yl)pyrimidin-2-yl]amino]-4-methylphenyl]prop-2-enamide
CID 130197293
N-[4-(2,2-difluoroethoxy)-2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[3-(dimethylamino)indazol-1-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 137437700
N-[5-[[4-(5,6-dimethoxyindazol-1-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
CID 138517924
1-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]indole-3-carboxamide;hydrochloride
CID 130206089
N-[5-[[4-(3-chloro-4-fluoroanilino)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-formylphenyl]prop-2-enamide
CID 137421169
N-[5-[[4-(3-chloroindol-1-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
CID 126649249
N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[2-oxo-3-(2,2,2-trifluoroethyl)benzimidazol-1-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 130412844
N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(2-oxo-1,3-benzoxazol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;hydrochloride
CID 135237164

Frequently Asked Questions

What is the IUPAC name of N-[5-[[4-(benzotriazol-1-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-formylphenyl]prop-2-enamide?
The IUPAC name of N-[5-[[4-(benzotriazol-1-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-formylphenyl]prop-2-enamide (CID 137421154) is N-[5-[[4-(benzotriazol-1-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-formylphenyl]prop-2-enamide.
What is the SMILES notation for N-[5-[[4-(benzotriazol-1-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-formylphenyl]prop-2-enamide?
The canonical SMILES for N-[5-[[4-(benzotriazol-1-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-formylphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2nccc(-n3nnc4ccccc43)n2)c(C=O)cc1N(C)CCN(C)C.
What is the InChIKey of N-[5-[[4-(benzotriazol-1-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-formylphenyl]prop-2-enamide?
The InChIKey is XTPRTESAZTWTRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N9O2/c1-5-24(36)27-20-15-19(17(16-35)14-22(20)33(4)13-12-32(2)3)28-25-26-11-10-23(29-25)34-21-9-7-6-8-18(21)30-31-34/h5-11,14-16H,1,12-13H2,2-4H3,(H,27,36)(H,26,28,29).
What are the key properties of N-[5-[[4-(benzotriazol-1-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-formylphenyl]prop-2-enamide?
N-[5-[[4-(benzotriazol-1-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-formylphenyl]prop-2-enamide has a molecular weight of 485.55 g/mol, XLogP of 2.89, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[4-(benzotriazol-1-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-formylphenyl]prop-2-enamide is sourced from PubChem (CID 137421154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).