1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methyl-4-N-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]benzene-1,2,4-triamine

C23H28N8O — CID 118912980

IUPAC1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methyl-4-N-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]benzene-1,2,4-triamine
SMILESCOc1cc(N(C)CCN(C)C)c(N)cc1Nc1nccc(-c2c[nH]c3ncccc23)n1
InChIInChI=1S/C23H28N8O/c1-30(2)10-11-31(3)20-13-21(32-4)19(12-17(20)24)29-23-26-9-7-18(28-23)16-14-27-22-15(16)6-5-8-25-22/h5-9,12-14H,10-11,24H2,1-4H3,(H,25,27)(H,26,28,29)
InChIKeyAHZMSTFZVUXWIM-UHFFFAOYSA-N
MW432.53 g/mol
LogP3.35
Rot. Bonds8

About 1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methyl-4-N-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]benzene-1,2,4-triamine

1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methyl-4-N-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]benzene-1,2,4-triamine (PubChem CID 118912980) has the molecular formula C23H28N8O and a molecular weight of 432.53 g/mol. Its IUPAC name is 1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methyl-4-N-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]benzene-1,2,4-triamine.

Molecular Properties

Compound Name1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methyl-4-N-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]benzene-1,2,4-triamine
PubChem CID118912980
Molecular FormulaC23H28N8O
Molecular Weight432.53 g/mol
Exact Mass432.24
IUPAC Name1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methyl-4-N-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]benzene-1,2,4-triamine
SMILESCOc1cc(N(C)CCN(C)C)c(N)cc1Nc1nccc(-c2c[nH]c3ncccc23)n1
InChIInChI=1S/C23H28N8O/c1-30(2)10-11-31(3)20-13-21(32-4)19(12-17(20)24)29-23-26-9-7-18(28-23)16-14-27-22-15(16)6-5-8-25-22/h5-9,12-14H,10-11,24H2,1-4H3,(H,25,27)(H,26,28,29)
InChIKeyAHZMSTFZVUXWIM-UHFFFAOYSA-N
XLogP3.35
TPSA108.22 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.53
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]pyrimidin-4-yl]-1H-indole-7-carbonitrile
CID 130205760
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
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
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
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
(Z)-N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]-3-sulfanylprop-2-enamide
CID 156595827
methyl 3-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]-1H-indole-7-carboxylate
CID 155176420
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
2-[3-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]pyrimidin-4-yl]indol-1-yl]ethyl 4-bromobenzenesulfonate
CID 118912892
propyl 3-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]pyrimidin-4-yl]-1-methylindole-2-carboxylate
CID 130217940
1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methyl-4-N-[4-[(E)-1-(N-methylanilino)prop-1-en-2-yl]pyrimidin-2-yl]benzene-1,2,4-triamine
CID 166148449

Frequently Asked Questions

What is the IUPAC name of 1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methyl-4-N-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]benzene-1,2,4-triamine?
The IUPAC name of 1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methyl-4-N-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]benzene-1,2,4-triamine (CID 118912980) is 1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methyl-4-N-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]benzene-1,2,4-triamine.
What is the SMILES notation for 1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methyl-4-N-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]benzene-1,2,4-triamine?
The canonical SMILES for 1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methyl-4-N-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]benzene-1,2,4-triamine is COc1cc(N(C)CCN(C)C)c(N)cc1Nc1nccc(-c2c[nH]c3ncccc23)n1.
What is the InChIKey of 1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methyl-4-N-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]benzene-1,2,4-triamine?
The InChIKey is AHZMSTFZVUXWIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N8O/c1-30(2)10-11-31(3)20-13-21(32-4)19(12-17(20)24)29-23-26-9-7-18(28-23)16-14-27-22-15(16)6-5-8-25-22/h5-9,12-14H,10-11,24H2,1-4H3,(H,25,27)(H,26,28,29).
What are the key properties of 1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methyl-4-N-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]benzene-1,2,4-triamine?
1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methyl-4-N-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]benzene-1,2,4-triamine has a molecular weight of 432.53 g/mol, XLogP of 3.35, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methyl-4-N-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]benzene-1,2,4-triamine is sourced from PubChem (CID 118912980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).