4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N,5-dimethyl-1-N-[4-(1-methylindol-3-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]benzene-1,4-diamine

C28H33N7O — CID 153412769

IUPAC4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N,5-dimethyl-1-N-[4-(1-methylindol-3-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]benzene-1,4-diamine
SMILESCOc1cc(N(C)CCN(C)C)c(C)cc1Nc1nc(-c2cn(C)c3ccccc23)c2[nH]ccc2n1
InChIInChI=1S/C28H33N7O/c1-18-15-22(25(36-6)16-24(18)34(4)14-13-33(2)3)31-28-30-21-11-12-29-27(21)26(32-28)20-17-35(5)23-10-8-7-9-19(20)23/h7-12,15-17,29H,13-14H2,1-6H3,(H,30,31,32)
InChIKeyPGVQIBMYMNEURP-UHFFFAOYSA-N
MW483.62 g/mol
LogP5.18
Rot. Bonds8

About 4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N,5-dimethyl-1-N-[4-(1-methylindol-3-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]benzene-1,4-diamine

4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N,5-dimethyl-1-N-[4-(1-methylindol-3-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]benzene-1,4-diamine (PubChem CID 153412769) has the molecular formula C28H33N7O and a molecular weight of 483.62 g/mol. Its IUPAC name is 4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N,5-dimethyl-1-N-[4-(1-methylindol-3-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]benzene-1,4-diamine.

Molecular Properties

Compound Name4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N,5-dimethyl-1-N-[4-(1-methylindol-3-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]benzene-1,4-diamine
PubChem CID153412769
Molecular FormulaC28H33N7O
Molecular Weight483.62 g/mol
Exact Mass483.27
IUPAC Name4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N,5-dimethyl-1-N-[4-(1-methylindol-3-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]benzene-1,4-diamine
SMILESCOc1cc(N(C)CCN(C)C)c(C)cc1Nc1nc(-c2cn(C)c3ccccc23)c2[nH]ccc2n1
InChIInChI=1S/C28H33N7O/c1-18-15-22(25(36-6)16-24(18)34(4)14-13-33(2)3)31-28-30-21-11-12-29-27(21)26(32-28)20-17-35(5)23-10-8-7-9-19(20)23/h7-12,15-17,29H,13-14H2,1-6H3,(H,30,31,32)
InChIKeyPGVQIBMYMNEURP-UHFFFAOYSA-N
XLogP5.18
TPSA74.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.62
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2-methoxy-4,5-dimethylphenyl)-4-(1-methylindol-3-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-amine
CID 153412771
(2Z)-N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[5-methyl-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]penta-2,4-dienamide
CID 167434894
N-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-4-(1-methylindol-3-yl)pyrimidin-5-yl]-2-methylpropanamide
CID 118618350
4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-1-N-[4-(1-methylindol-3-yl)-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine
CID 168741090
N-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-4-(1-methylindol-3-yl)pyrimidin-5-yl]-N,2-dimethylpropanamide
CID 118618179
N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)-1,3,5-triazin-2-yl]amino]phenyl]formamide
CID 166917941
4-(1-cyclopropylindol-3-yl)-2-[4-[2-(dimethylamino)ethyl-methylamino]-5-hydroxy-2-methoxyanilino]pyrimidine-5-carbonitrile
CID 155324261
N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)-5-(2-methylpropyl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 150849143
2-methyl-4-(1-methylindol-3-yl)-5H-pyrrolo[3,2-d]pyrimidine
CID 153412768
N-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-4-(1-methylindol-3-yl)pyrimidin-5-yl]-N,2-dimethylpropanamide;bis[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane
CID 158977473
2-chloro-N-[2-[5-[[5-chloro-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-N-formyl-4-methoxyanilino]ethyl]-2-fluoro-N-methylacetamide
CID 142342733
1-N-[5-bromo-4-[1-(oxetan-3-yl)indol-3-yl]pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine
CID 155324470

Frequently Asked Questions

What is the IUPAC name of 4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N,5-dimethyl-1-N-[4-(1-methylindol-3-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]benzene-1,4-diamine?
The IUPAC name of 4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N,5-dimethyl-1-N-[4-(1-methylindol-3-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]benzene-1,4-diamine (CID 153412769) is 4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N,5-dimethyl-1-N-[4-(1-methylindol-3-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]benzene-1,4-diamine.
What is the SMILES notation for 4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N,5-dimethyl-1-N-[4-(1-methylindol-3-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]benzene-1,4-diamine?
The canonical SMILES for 4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N,5-dimethyl-1-N-[4-(1-methylindol-3-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]benzene-1,4-diamine is COc1cc(N(C)CCN(C)C)c(C)cc1Nc1nc(-c2cn(C)c3ccccc23)c2[nH]ccc2n1.
What is the InChIKey of 4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N,5-dimethyl-1-N-[4-(1-methylindol-3-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]benzene-1,4-diamine?
The InChIKey is PGVQIBMYMNEURP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N7O/c1-18-15-22(25(36-6)16-24(18)34(4)14-13-33(2)3)31-28-30-21-11-12-29-27(21)26(32-28)20-17-35(5)23-10-8-7-9-19(20)23/h7-12,15-17,29H,13-14H2,1-6H3,(H,30,31,32).
What are the key properties of 4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N,5-dimethyl-1-N-[4-(1-methylindol-3-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]benzene-1,4-diamine?
4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N,5-dimethyl-1-N-[4-(1-methylindol-3-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]benzene-1,4-diamine has a molecular weight of 483.62 g/mol, XLogP of 5.18, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N,5-dimethyl-1-N-[4-(1-methylindol-3-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]benzene-1,4-diamine is sourced from PubChem (CID 153412769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).