1-N-[2-(aziridin-1-yl)ethyl]-4-N-[4-(3,4-dihydro-1H-[1,4]oxazino[4,3-a]indol-10-yl)pyrimidin-2-yl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine

C27H31N7O2 — CID 159530907

IUPAC1-N-[2-(aziridin-1-yl)ethyl]-4-N-[4-(3,4-dihydro-1H-[1,4]oxazino[4,3-a]indol-10-yl)pyrimidin-2-yl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine
SMILESCOc1cc(N(C)CCN2CC2)c(N)cc1Nc1nccc(-c2c3n(c4ccccc24)CCOC3)n1
InChIInChI=1S/C27H31N7O2/c1-32(9-10-33-11-12-33)23-16-25(35-2)21(15-19(23)28)31-27-29-8-7-20(30-27)26-18-5-3-4-6-22(18)34-13-14-36-17-24(26)34/h3-8,15-16H,9-14,17,28H2,1-2H3,(H,29,30,31)
InChIKeyMCZFSZVGHIAOPF-UHFFFAOYSA-N
MW485.59 g/mol
LogP3.71
Rot. Bonds8

About 1-N-[2-(aziridin-1-yl)ethyl]-4-N-[4-(3,4-dihydro-1H-[1,4]oxazino[4,3-a]indol-10-yl)pyrimidin-2-yl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine

1-N-[2-(aziridin-1-yl)ethyl]-4-N-[4-(3,4-dihydro-1H-[1,4]oxazino[4,3-a]indol-10-yl)pyrimidin-2-yl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine (PubChem CID 159530907) has the molecular formula C27H31N7O2 and a molecular weight of 485.59 g/mol. Its IUPAC name is 1-N-[2-(aziridin-1-yl)ethyl]-4-N-[4-(3,4-dihydro-1H-[1,4]oxazino[4,3-a]indol-10-yl)pyrimidin-2-yl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine.

Molecular Properties

Compound Name1-N-[2-(aziridin-1-yl)ethyl]-4-N-[4-(3,4-dihydro-1H-[1,4]oxazino[4,3-a]indol-10-yl)pyrimidin-2-yl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine
PubChem CID159530907
Molecular FormulaC27H31N7O2
Molecular Weight485.59 g/mol
Exact Mass485.25
IUPAC Name1-N-[2-(aziridin-1-yl)ethyl]-4-N-[4-(3,4-dihydro-1H-[1,4]oxazino[4,3-a]indol-10-yl)pyrimidin-2-yl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine
SMILESCOc1cc(N(C)CCN2CC2)c(N)cc1Nc1nccc(-c2c3n(c4ccccc24)CCOC3)n1
InChIInChI=1S/C27H31N7O2/c1-32(9-10-33-11-12-33)23-16-25(35-2)21(15-19(23)28)31-27-29-8-7-20(30-27)26-18-5-3-4-6-22(18)34-13-14-36-17-24(26)34/h3-8,15-16H,9-14,17,28H2,1-2H3,(H,29,30,31)
InChIKeyMCZFSZVGHIAOPF-UHFFFAOYSA-N
XLogP3.71
TPSA93.47 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.59
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2-[2-amino-4-[[4-(3,4-dihydro-1H-[1,4]oxazino[4,3-a]indol-10-yl)pyrimidin-2-yl]amino]-5-methoxy-N-methylanilino]ethyl N-methylcarbamate
CID 134303470
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
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-(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-[4-(2,3-dihydro-1H-pyrrolo[1,2-a]indol-4-yl)pyrimidin-2-yl]-2-methoxy-4-N-methyl-5-nitro-4-N-(2-pyrrolidin-1-ylethyl)benzene-1,4-diamine
CID 122667010
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
1-N-[2,2-dideuterio-2-(dimethylamino)ethyl]-5-methoxy-1-N-methyl-4-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]benzene-1,2,4-triamine
CID 141486871
propyl 3-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]pyrimidin-4-yl]-1-methylindole-2-carboxylate
CID 130217940
methanol;5-methoxy-1-N-methyl-4-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-1-N-[2-(3-methylpyrrolidin-1-yl)ethyl]benzene-1,2,4-triamine;2-methoxy-4-N-methyl-1-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-4-N-[2-(3-methylpyrrolidin-1-yl)ethyl]-5-nitrobenzene-1,4-diamine
CID 158530932
10-[2-[5-amino-4-[2-(dimethylamino)ethylamino]-2-methoxyanilino]pyrimidin-4-yl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-7-ol
CID 166800355
10-(2-chloropyrimidin-4-yl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]indole;ethane;4-fluoro-6-methoxybenzene-1,3-diamine
CID 145177339
1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methyl-4-N-(4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)benzene-1,2,4-triamine
CID 86677313

Frequently Asked Questions

What is the IUPAC name of 1-N-[2-(aziridin-1-yl)ethyl]-4-N-[4-(3,4-dihydro-1H-[1,4]oxazino[4,3-a]indol-10-yl)pyrimidin-2-yl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine?
The IUPAC name of 1-N-[2-(aziridin-1-yl)ethyl]-4-N-[4-(3,4-dihydro-1H-[1,4]oxazino[4,3-a]indol-10-yl)pyrimidin-2-yl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine (CID 159530907) is 1-N-[2-(aziridin-1-yl)ethyl]-4-N-[4-(3,4-dihydro-1H-[1,4]oxazino[4,3-a]indol-10-yl)pyrimidin-2-yl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine.
What is the SMILES notation for 1-N-[2-(aziridin-1-yl)ethyl]-4-N-[4-(3,4-dihydro-1H-[1,4]oxazino[4,3-a]indol-10-yl)pyrimidin-2-yl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine?
The canonical SMILES for 1-N-[2-(aziridin-1-yl)ethyl]-4-N-[4-(3,4-dihydro-1H-[1,4]oxazino[4,3-a]indol-10-yl)pyrimidin-2-yl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine is COc1cc(N(C)CCN2CC2)c(N)cc1Nc1nccc(-c2c3n(c4ccccc24)CCOC3)n1.
What is the InChIKey of 1-N-[2-(aziridin-1-yl)ethyl]-4-N-[4-(3,4-dihydro-1H-[1,4]oxazino[4,3-a]indol-10-yl)pyrimidin-2-yl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine?
The InChIKey is MCZFSZVGHIAOPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N7O2/c1-32(9-10-33-11-12-33)23-16-25(35-2)21(15-19(23)28)31-27-29-8-7-20(30-27)26-18-5-3-4-6-22(18)34-13-14-36-17-24(26)34/h3-8,15-16H,9-14,17,28H2,1-2H3,(H,29,30,31).
What are the key properties of 1-N-[2-(aziridin-1-yl)ethyl]-4-N-[4-(3,4-dihydro-1H-[1,4]oxazino[4,3-a]indol-10-yl)pyrimidin-2-yl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine?
1-N-[2-(aziridin-1-yl)ethyl]-4-N-[4-(3,4-dihydro-1H-[1,4]oxazino[4,3-a]indol-10-yl)pyrimidin-2-yl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine has a molecular weight of 485.59 g/mol, XLogP of 3.71, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[2-(aziridin-1-yl)ethyl]-4-N-[4-(3,4-dihydro-1H-[1,4]oxazino[4,3-a]indol-10-yl)pyrimidin-2-yl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine is sourced from PubChem (CID 159530907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).