1-N-[2-(dimethylamino)ethyl]-5-methoxy-4-N-[4-(5-methoxyindol-1-yl)pyrimidin-2-yl]-1-N-methylbenzene-1,2,4-triamine

C25H31N7O2 — CID 153494787

IUPAC1-N-[2-(dimethylamino)ethyl]-5-methoxy-4-N-[4-(5-methoxyindol-1-yl)pyrimidin-2-yl]-1-N-methylbenzene-1,2,4-triamine
SMILESCOc1ccc2c(ccn2-c2ccnc(Nc3cc(N)c(N(C)CCN(C)C)cc3OC)n2)c1
InChIInChI=1S/C25H31N7O2/c1-30(2)12-13-31(3)22-16-23(34-5)20(15-19(22)26)28-25-27-10-8-24(29-25)32-11-9-17-14-18(33-4)6-7-21(17)32/h6-11,14-16H,12-13,26H2,1-5H3,(H,27,28,29)
InChIKeyWFYXMZFRFDUCTH-UHFFFAOYSA-N
MW461.57 g/mol
LogP3.76
Rot. Bonds9

About 1-N-[2-(dimethylamino)ethyl]-5-methoxy-4-N-[4-(5-methoxyindol-1-yl)pyrimidin-2-yl]-1-N-methylbenzene-1,2,4-triamine

1-N-[2-(dimethylamino)ethyl]-5-methoxy-4-N-[4-(5-methoxyindol-1-yl)pyrimidin-2-yl]-1-N-methylbenzene-1,2,4-triamine (PubChem CID 153494787) has the molecular formula C25H31N7O2 and a molecular weight of 461.57 g/mol. Its IUPAC name is 1-N-[2-(dimethylamino)ethyl]-5-methoxy-4-N-[4-(5-methoxyindol-1-yl)pyrimidin-2-yl]-1-N-methylbenzene-1,2,4-triamine.

Molecular Properties

Compound Name1-N-[2-(dimethylamino)ethyl]-5-methoxy-4-N-[4-(5-methoxyindol-1-yl)pyrimidin-2-yl]-1-N-methylbenzene-1,2,4-triamine
PubChem CID153494787
Molecular FormulaC25H31N7O2
Molecular Weight461.57 g/mol
Exact Mass461.25
IUPAC Name1-N-[2-(dimethylamino)ethyl]-5-methoxy-4-N-[4-(5-methoxyindol-1-yl)pyrimidin-2-yl]-1-N-methylbenzene-1,2,4-triamine
SMILESCOc1ccc2c(ccn2-c2ccnc(Nc3cc(N)c(N(C)CCN(C)C)cc3OC)n2)c1
InChIInChI=1S/C25H31N7O2/c1-30(2)12-13-31(3)22-16-23(34-5)20(15-19(22)26)28-25-27-10-8-24(29-25)32-11-9-17-14-18(33-4)6-7-21(17)32/h6-11,14-16H,12-13,26H2,1-5H3,(H,27,28,29)
InChIKeyWFYXMZFRFDUCTH-UHFFFAOYSA-N
XLogP3.76
TPSA93.70 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.57
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]pyrimidin-4-yl]indole-5-carboxamide
CID 135203794
N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[5-(2-methoxyethoxy)indol-1-yl]pyrimidin-2-yl]amino]phenyl]propanamide
CID 130197284
1-N-[2-(dimethylamino)ethyl]-4-N-(4-indazol-1-ylpyrimidin-2-yl)-5-methoxy-1-N-methylbenzene-1,2,4-triamine
CID 121280273
N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[5-(hydroxymethyl)indol-1-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]propanamide
CID 163629290
1-N-[2-(dimethylamino)ethyl]-5-methoxy-4-N-[4-[6-methoxy-1-(2,2,2-trifluoroethyl)benzimidazol-2-yl]pyrimidin-2-yl]-1-N-methylbenzene-1,2,4-triamine
CID 178090269
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
N-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]pyrimidin-4-yl]-N-[2-(dimethylamino)phenyl]formamide
CID 138598835
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
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
1-N-[2-(dimethylamino)ethyl]-4-N-[4-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]pyrimidin-2-yl]-1-N-methyl-5-(2,2,2-trifluoroethoxy)benzene-1,2,4-triamine
CID 178172933
(E)-N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[(4-indol-1-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]-4-piperidin-1-ylbut-2-enamide
CID 126649155
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

Frequently Asked Questions

What is the IUPAC name of 1-N-[2-(dimethylamino)ethyl]-5-methoxy-4-N-[4-(5-methoxyindol-1-yl)pyrimidin-2-yl]-1-N-methylbenzene-1,2,4-triamine?
The IUPAC name of 1-N-[2-(dimethylamino)ethyl]-5-methoxy-4-N-[4-(5-methoxyindol-1-yl)pyrimidin-2-yl]-1-N-methylbenzene-1,2,4-triamine (CID 153494787) is 1-N-[2-(dimethylamino)ethyl]-5-methoxy-4-N-[4-(5-methoxyindol-1-yl)pyrimidin-2-yl]-1-N-methylbenzene-1,2,4-triamine.
What is the SMILES notation for 1-N-[2-(dimethylamino)ethyl]-5-methoxy-4-N-[4-(5-methoxyindol-1-yl)pyrimidin-2-yl]-1-N-methylbenzene-1,2,4-triamine?
The canonical SMILES for 1-N-[2-(dimethylamino)ethyl]-5-methoxy-4-N-[4-(5-methoxyindol-1-yl)pyrimidin-2-yl]-1-N-methylbenzene-1,2,4-triamine is COc1ccc2c(ccn2-c2ccnc(Nc3cc(N)c(N(C)CCN(C)C)cc3OC)n2)c1.
What is the InChIKey of 1-N-[2-(dimethylamino)ethyl]-5-methoxy-4-N-[4-(5-methoxyindol-1-yl)pyrimidin-2-yl]-1-N-methylbenzene-1,2,4-triamine?
The InChIKey is WFYXMZFRFDUCTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N7O2/c1-30(2)12-13-31(3)22-16-23(34-5)20(15-19(22)26)28-25-27-10-8-24(29-25)32-11-9-17-14-18(33-4)6-7-21(17)32/h6-11,14-16H,12-13,26H2,1-5H3,(H,27,28,29).
What are the key properties of 1-N-[2-(dimethylamino)ethyl]-5-methoxy-4-N-[4-(5-methoxyindol-1-yl)pyrimidin-2-yl]-1-N-methylbenzene-1,2,4-triamine?
1-N-[2-(dimethylamino)ethyl]-5-methoxy-4-N-[4-(5-methoxyindol-1-yl)pyrimidin-2-yl]-1-N-methylbenzene-1,2,4-triamine has a molecular weight of 461.57 g/mol, XLogP of 3.76, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[2-(dimethylamino)ethyl]-5-methoxy-4-N-[4-(5-methoxyindol-1-yl)pyrimidin-2-yl]-1-N-methylbenzene-1,2,4-triamine is sourced from PubChem (CID 153494787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).