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

C26H38N8O — CID 175729038

IUPAC1-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methyl-4-N-[4-(3,3,5-trimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)pyrimidin-2-yl]cyclohexa-3,5-diene-1,2,4-triamine
SMILESCNC1(CCN(C)C)C=C(OC)C(Nc2nccc(N3CC(C)(C)c4nc(C)ccc43)n2)=CC1N
InChIInChI=1S/C26H38N8O/c1-17-8-9-19-23(30-17)25(2,3)16-34(19)22-10-12-29-24(32-22)31-18-14-21(27)26(28-4,11-13-33(5)6)15-20(18)35-7/h8-10,12,14-15,21,28H,11,13,16,27H2,1-7H3,(H,29,31,32)
InChIKeyFGVKAZSMJGGWLB-UHFFFAOYSA-N
MW478.65 g/mol
LogP2.69
Rot. Bonds8

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

1-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methyl-4-N-[4-(3,3,5-trimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)pyrimidin-2-yl]cyclohexa-3,5-diene-1,2,4-triamine (PubChem CID 175729038) has the molecular formula C26H38N8O and a molecular weight of 478.65 g/mol. Its IUPAC name is 1-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methyl-4-N-[4-(3,3,5-trimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)pyrimidin-2-yl]cyclohexa-3,5-diene-1,2,4-triamine.

Molecular Properties

Compound Name1-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methyl-4-N-[4-(3,3,5-trimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)pyrimidin-2-yl]cyclohexa-3,5-diene-1,2,4-triamine
PubChem CID175729038
Molecular FormulaC26H38N8O
Molecular Weight478.65 g/mol
Exact Mass478.32
IUPAC Name1-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methyl-4-N-[4-(3,3,5-trimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)pyrimidin-2-yl]cyclohexa-3,5-diene-1,2,4-triamine
SMILESCNC1(CCN(C)C)C=C(OC)C(Nc2nccc(N3CC(C)(C)c4nc(C)ccc43)n2)=CC1N
InChIInChI=1S/C26H38N8O/c1-17-8-9-19-23(30-17)25(2,3)16-34(19)22-10-12-29-24(32-22)31-18-14-21(27)26(28-4,11-13-33(5)6)15-20(18)35-7/h8-10,12,14-15,21,28H,11,13,16,27H2,1-7H3,(H,29,31,32)
InChIKeyFGVKAZSMJGGWLB-UHFFFAOYSA-N
XLogP2.69
TPSA104.46 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.65
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 1-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methyl-4-N-[4-(3,3,5-trimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)pyrimidin-2-yl]cyclohexa-3,5-diene-1,2,4-triamine with MolForge

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Related Compounds

N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(3,3,5-trimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 167100362
1-[2-(dimethylamino)ethyl]-4-N-[4-(1H-indol-3-yl)pyrimidin-2-yl]-1-N-methyl-5-(trifluoromethoxy)cyclohexa-3,5-diene-1,2,4-triamine
CID 175828911
N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(5-methylspiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclobutane]-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 167100356
1-[2-(dimethylamino)ethyl]-1-N-methyl-4-N-(5-methyl-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)-5-(trifluoromethoxy)cyclohexa-3,5-diene-1,2,4-triamine
CID 175828929
2-N-[2-(dimethylamino)ethyl]-2-N-methyl-5-N-[4-(5-methylspiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclobutane]-1-yl)pyrimidin-2-yl]-6-(2,2,2-trifluoroethoxy)pyridine-2,3,5-triamine
CID 169323027
propan-2-yl 2-[5-amino-4-[2-(dimethylamino)ethyl-ethylamino]-2-methoxyanilino]-4-(3,3,5-trimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)pyrimidine-5-carboxylate
CID 171771775
1-N-[4-[5-(1-tert-butylpyrazol-4-yl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine
CID 175729030
N-[2-[2-(dimethylamino)ethyl-methylamino]-4-ethoxy-5-[[4-(3,3,5,6-tetramethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 167100562
N-[5-[[4-(5-bromo-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)pyrimidin-2-yl]amino]-4-(difluoromethoxy)-2-[2-(dimethylamino)ethyl-methylamino]phenyl]prop-2-enamide
CID 167100533
N-[4-(difluoromethoxy)-2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 167100550
1-N-[4-(5-cyclopropyl-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)pyrimidin-2-yl]-2-(difluoromethoxy)-4-N-[2-(dimethylamino)ethyl]-4-N-methyl-5-nitrobenzene-1,4-diamine
CID 169322983
1-N-[2-(dimethylamino)ethyl]-4-N-[4-(3,3-dimethyl-6-phenyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-1,3,5-triazin-2-yl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine
CID 166973164

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methyl-4-N-[4-(3,3,5-trimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)pyrimidin-2-yl]cyclohexa-3,5-diene-1,2,4-triamine?
The IUPAC name of 1-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methyl-4-N-[4-(3,3,5-trimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)pyrimidin-2-yl]cyclohexa-3,5-diene-1,2,4-triamine (CID 175729038) is 1-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methyl-4-N-[4-(3,3,5-trimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)pyrimidin-2-yl]cyclohexa-3,5-diene-1,2,4-triamine.
What is the SMILES notation for 1-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methyl-4-N-[4-(3,3,5-trimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)pyrimidin-2-yl]cyclohexa-3,5-diene-1,2,4-triamine?
The canonical SMILES for 1-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methyl-4-N-[4-(3,3,5-trimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)pyrimidin-2-yl]cyclohexa-3,5-diene-1,2,4-triamine is CNC1(CCN(C)C)C=C(OC)C(Nc2nccc(N3CC(C)(C)c4nc(C)ccc43)n2)=CC1N.
What is the InChIKey of 1-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methyl-4-N-[4-(3,3,5-trimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)pyrimidin-2-yl]cyclohexa-3,5-diene-1,2,4-triamine?
The InChIKey is FGVKAZSMJGGWLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N8O/c1-17-8-9-19-23(30-17)25(2,3)16-34(19)22-10-12-29-24(32-22)31-18-14-21(27)26(28-4,11-13-33(5)6)15-20(18)35-7/h8-10,12,14-15,21,28H,11,13,16,27H2,1-7H3,(H,29,31,32).
What are the key properties of 1-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methyl-4-N-[4-(3,3,5-trimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)pyrimidin-2-yl]cyclohexa-3,5-diene-1,2,4-triamine?
1-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methyl-4-N-[4-(3,3,5-trimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)pyrimidin-2-yl]cyclohexa-3,5-diene-1,2,4-triamine has a molecular weight of 478.65 g/mol, XLogP of 2.69, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methyl-4-N-[4-(3,3,5-trimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)pyrimidin-2-yl]cyclohexa-3,5-diene-1,2,4-triamine is sourced from PubChem (CID 175729038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).