1-[3-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methylanilino]pyrimidin-4-yl]-1-methylindol-2-yl]propan-1-one

C28H35N7O — CID 148555791

IUPAC1-[3-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methylanilino]pyrimidin-4-yl]-1-methylindol-2-yl]propan-1-one
SMILESCCC(=O)c1c(-c2ccnc(Nc3cc(N)c(N(C)CCN(C)C)cc3C)n2)c2ccccc2n1C
InChIInChI=1S/C28H35N7O/c1-7-25(36)27-26(19-10-8-9-11-23(19)35(27)6)21-12-13-30-28(31-21)32-22-17-20(29)24(16-18(22)2)34(5)15-14-33(3)4/h8-13,16-17H,7,14-15,29H2,1-6H3,(H,30,31,32)
InChIKeyMUAPYTQUMPQJPF-UHFFFAOYSA-N
MW485.64 g/mol
LogP4.86
Rot. Bonds9

About 1-[3-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methylanilino]pyrimidin-4-yl]-1-methylindol-2-yl]propan-1-one

1-[3-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methylanilino]pyrimidin-4-yl]-1-methylindol-2-yl]propan-1-one (PubChem CID 148555791) has the molecular formula C28H35N7O and a molecular weight of 485.64 g/mol. Its IUPAC name is 1-[3-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methylanilino]pyrimidin-4-yl]-1-methylindol-2-yl]propan-1-one.

Molecular Properties

Compound Name1-[3-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methylanilino]pyrimidin-4-yl]-1-methylindol-2-yl]propan-1-one
PubChem CID148555791
Molecular FormulaC28H35N7O
Molecular Weight485.64 g/mol
Exact Mass485.29
IUPAC Name1-[3-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methylanilino]pyrimidin-4-yl]-1-methylindol-2-yl]propan-1-one
SMILESCCC(=O)c1c(-c2ccnc(Nc3cc(N)c(N(C)CCN(C)C)cc3C)n2)c2ccccc2n1C
InChIInChI=1S/C28H35N7O/c1-7-25(36)27-26(19-10-8-9-11-23(19)35(27)6)21-12-13-30-28(31-21)32-22-17-20(29)24(16-18(22)2)34(5)15-14-33(3)4/h8-13,16-17H,7,14-15,29H2,1-6H3,(H,30,31,32)
InChIKeyMUAPYTQUMPQJPF-UHFFFAOYSA-N
XLogP4.86
TPSA92.31 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.64
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

propyl 3-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]pyrimidin-4-yl]-1-methylindole-2-carboxylate
CID 130217940
N-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methylanilino]-4-(1-methylindazol-3-yl)pyrimidin-5-yl]propanamide
CID 162255075
1-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methylanilino]-4-(1-methylindazol-3-yl)pyrimidin-5-yl]butan-2-one
CID 148944081
[3-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methyl-5-nitroanilino]pyrimidin-4-yl]-1-methylindol-2-yl]methanol
CID 130208377
1-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methylanilino]pyrimidin-4-yl]-3-methylbenzimidazol-2-one
CID 146585951
CID 159178911
CID 159178911
4-N-[4-(2,3-dihydro-1H-pyrrolo[1,2-a]indol-4-yl)pyrimidin-2-yl]-1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine
CID 122666864
5-bromo-1-N-[2-(dimethylamino)ethyl]-1-N-methyl-4-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]benzene-1,2,4-triamine
CID 165389266
1-N-[2-(dimethylamino)ethyl]-1-N,5-dimethyl-4-N-[4-(2-pyrimidin-2-yl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)pyrimidin-2-yl]benzene-1,2,4-triamine
CID 129222305
1-N-[2-(dimethylamino)ethyl]-4-N-[4-(3,3-dimethyl-1,2-dihydropyrrolo[1,2-a]indol-4-yl)pyrimidin-2-yl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine
CID 129180300
1-N-[2-(dimethylamino)ethyl]-5-methoxy-4-N-[4-(7-methoxy-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl)pyrimidin-2-yl]-1-N-methylbenzene-1,2,4-triamine
CID 122697849
1-N-[2-[ethyl(methyl)amino]ethyl]-5-methoxy-1-N-methyl-4-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]benzene-1,2,4-triamine
CID 130412647

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methylanilino]pyrimidin-4-yl]-1-methylindol-2-yl]propan-1-one?
The IUPAC name of 1-[3-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methylanilino]pyrimidin-4-yl]-1-methylindol-2-yl]propan-1-one (CID 148555791) is 1-[3-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methylanilino]pyrimidin-4-yl]-1-methylindol-2-yl]propan-1-one.
What is the SMILES notation for 1-[3-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methylanilino]pyrimidin-4-yl]-1-methylindol-2-yl]propan-1-one?
The canonical SMILES for 1-[3-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methylanilino]pyrimidin-4-yl]-1-methylindol-2-yl]propan-1-one is CCC(=O)c1c(-c2ccnc(Nc3cc(N)c(N(C)CCN(C)C)cc3C)n2)c2ccccc2n1C.
What is the InChIKey of 1-[3-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methylanilino]pyrimidin-4-yl]-1-methylindol-2-yl]propan-1-one?
The InChIKey is MUAPYTQUMPQJPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N7O/c1-7-25(36)27-26(19-10-8-9-11-23(19)35(27)6)21-12-13-30-28(31-21)32-22-17-20(29)24(16-18(22)2)34(5)15-14-33(3)4/h8-13,16-17H,7,14-15,29H2,1-6H3,(H,30,31,32).
What are the key properties of 1-[3-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methylanilino]pyrimidin-4-yl]-1-methylindol-2-yl]propan-1-one?
1-[3-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methylanilino]pyrimidin-4-yl]-1-methylindol-2-yl]propan-1-one has a molecular weight of 485.64 g/mol, XLogP of 4.86, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methylanilino]pyrimidin-4-yl]-1-methylindol-2-yl]propan-1-one is sourced from PubChem (CID 148555791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).