5-methoxy-1-N-methyl-1-N-[2-(methylamino)ethyl]-4-N-[4-(1-prop-2-ynylindol-3-yl)pyrimidin-2-yl]benzene-1,2,4-triamine

C26H29N7O — CID 121280393

IUPAC5-methoxy-1-N-methyl-1-N-[2-(methylamino)ethyl]-4-N-[4-(1-prop-2-ynylindol-3-yl)pyrimidin-2-yl]benzene-1,2,4-triamine
SMILESC#CCn1cc(-c2ccnc(Nc3cc(N)c(N(C)CCNC)cc3OC)n2)c2ccccc21
InChIInChI=1S/C26H29N7O/c1-5-13-33-17-19(18-8-6-7-9-23(18)33)21-10-11-29-26(30-21)31-22-15-20(27)24(16-25(22)34-4)32(3)14-12-28-2/h1,6-11,15-17,28H,12-14,27H2,2-4H3,(H,29,30,31)
InChIKeyCBYAVSHMNIQCBI-UHFFFAOYSA-N
MW455.57 g/mol
LogP3.72
Rot. Bonds9

About 5-methoxy-1-N-methyl-1-N-[2-(methylamino)ethyl]-4-N-[4-(1-prop-2-ynylindol-3-yl)pyrimidin-2-yl]benzene-1,2,4-triamine

5-methoxy-1-N-methyl-1-N-[2-(methylamino)ethyl]-4-N-[4-(1-prop-2-ynylindol-3-yl)pyrimidin-2-yl]benzene-1,2,4-triamine (PubChem CID 121280393) has the molecular formula C26H29N7O and a molecular weight of 455.57 g/mol. Its IUPAC name is 5-methoxy-1-N-methyl-1-N-[2-(methylamino)ethyl]-4-N-[4-(1-prop-2-ynylindol-3-yl)pyrimidin-2-yl]benzene-1,2,4-triamine.

Molecular Properties

Compound Name5-methoxy-1-N-methyl-1-N-[2-(methylamino)ethyl]-4-N-[4-(1-prop-2-ynylindol-3-yl)pyrimidin-2-yl]benzene-1,2,4-triamine
PubChem CID121280393
Molecular FormulaC26H29N7O
Molecular Weight455.57 g/mol
Exact Mass455.24
IUPAC Name5-methoxy-1-N-methyl-1-N-[2-(methylamino)ethyl]-4-N-[4-(1-prop-2-ynylindol-3-yl)pyrimidin-2-yl]benzene-1,2,4-triamine
SMILESC#CCn1cc(-c2ccnc(Nc3cc(N)c(N(C)CCNC)cc3OC)n2)c2ccccc21
InChIInChI=1S/C26H29N7O/c1-5-13-33-17-19(18-8-6-7-9-23(18)33)21-10-11-29-26(30-21)31-22-15-20(27)24(16-25(22)34-4)32(3)14-12-28-2/h1,6-11,15-17,28H,12-14,27H2,2-4H3,(H,29,30,31)
InChIKeyCBYAVSHMNIQCBI-UHFFFAOYSA-N
XLogP3.72
TPSA93.26 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.57
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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-[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
2-[3-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]pyrimidin-4-yl]indol-1-yl]ethyl 4-bromobenzenesulfonate
CID 118912892
5-methoxy-4-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]benzene-1,2,4-triamine
CID 129143628
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
butane;N-[5-[[4-[1-(3-ethynyl-1-bicyclo[1.1.1]pentanyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxy-2-[methyl-[2-(methylamino)ethyl]amino]phenyl]prop-2-enamide
CID 145408511
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
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
N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methoxyindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 137437459
3-[2-[5-amino-2-(difluoromethoxy)-4-[2-(dimethylamino)ethyl-methylamino]anilino]pyrimidin-4-yl]-N,N-dimethylindole-1-sulfonamide
CID 121280122
N-[4-methoxy-2-[2-[2-methoxyethyl(methyl)amino]ethyl-methylamino]-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;5-methoxy-1-N-[2-[2-methoxyethyl(methyl)amino]ethyl]-1-N-methyl-4-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]benzene-1,2,4-triamine;prop-2-enoyl chloride
CID 161172953
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 5-methoxy-1-N-methyl-1-N-[2-(methylamino)ethyl]-4-N-[4-(1-prop-2-ynylindol-3-yl)pyrimidin-2-yl]benzene-1,2,4-triamine?
The IUPAC name of 5-methoxy-1-N-methyl-1-N-[2-(methylamino)ethyl]-4-N-[4-(1-prop-2-ynylindol-3-yl)pyrimidin-2-yl]benzene-1,2,4-triamine (CID 121280393) is 5-methoxy-1-N-methyl-1-N-[2-(methylamino)ethyl]-4-N-[4-(1-prop-2-ynylindol-3-yl)pyrimidin-2-yl]benzene-1,2,4-triamine.
What is the SMILES notation for 5-methoxy-1-N-methyl-1-N-[2-(methylamino)ethyl]-4-N-[4-(1-prop-2-ynylindol-3-yl)pyrimidin-2-yl]benzene-1,2,4-triamine?
The canonical SMILES for 5-methoxy-1-N-methyl-1-N-[2-(methylamino)ethyl]-4-N-[4-(1-prop-2-ynylindol-3-yl)pyrimidin-2-yl]benzene-1,2,4-triamine is C#CCn1cc(-c2ccnc(Nc3cc(N)c(N(C)CCNC)cc3OC)n2)c2ccccc21.
What is the InChIKey of 5-methoxy-1-N-methyl-1-N-[2-(methylamino)ethyl]-4-N-[4-(1-prop-2-ynylindol-3-yl)pyrimidin-2-yl]benzene-1,2,4-triamine?
The InChIKey is CBYAVSHMNIQCBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N7O/c1-5-13-33-17-19(18-8-6-7-9-23(18)33)21-10-11-29-26(30-21)31-22-15-20(27)24(16-25(22)34-4)32(3)14-12-28-2/h1,6-11,15-17,28H,12-14,27H2,2-4H3,(H,29,30,31).
What are the key properties of 5-methoxy-1-N-methyl-1-N-[2-(methylamino)ethyl]-4-N-[4-(1-prop-2-ynylindol-3-yl)pyrimidin-2-yl]benzene-1,2,4-triamine?
5-methoxy-1-N-methyl-1-N-[2-(methylamino)ethyl]-4-N-[4-(1-prop-2-ynylindol-3-yl)pyrimidin-2-yl]benzene-1,2,4-triamine has a molecular weight of 455.57 g/mol, XLogP of 3.72, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-1-N-methyl-1-N-[2-(methylamino)ethyl]-4-N-[4-(1-prop-2-ynylindol-3-yl)pyrimidin-2-yl]benzene-1,2,4-triamine is sourced from PubChem (CID 121280393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).