(5S)-5-(methoxymethyl)-5-methyl-7-[6-(methylaminomethyl)-2-pyridinyl]-N-[6-methyl-5-(4-methylpiperazin-1-yl)cyclohepta-1,4,6-trien-1-yl]-6H-pyrrolo[2,3-d]pyrimidin-2-amine

C29H40N8O — CID 176715379

IUPAC(5S)-5-(methoxymethyl)-5-methyl-7-[6-(methylaminomethyl)-2-pyridinyl]-N-[6-methyl-5-(4-methylpiperazin-1-yl)cyclohepta-1,4,6-trien-1-yl]-6H-pyrrolo[2,3-d]pyrimidin-2-amine
SMILESCNCc1cccc(N2C[C@@](C)(COC)c3cnc(NC4=CCC=C(N5CCN(C)CC5)C(C)=C4)nc32)n1
InChIInChI=1S/C29H40N8O/c1-21-16-22(8-6-10-25(21)36-14-12-35(4)13-15-36)33-28-31-18-24-27(34-28)37(19-29(24,2)20-38-5)26-11-7-9-23(32-26)17-30-3/h7-11,16,18,30H,6,12-15,17,19-20H2,1-5H3,(H,31,33,34)/t29-/m0/s1
InChIKeyAOYWECPRUAESMU-LJAQVGFWSA-N
MW516.69 g/mol
LogP3.42
Rot. Bonds8

About (5S)-5-(methoxymethyl)-5-methyl-7-[6-(methylaminomethyl)-2-pyridinyl]-N-[6-methyl-5-(4-methylpiperazin-1-yl)cyclohepta-1,4,6-trien-1-yl]-6H-pyrrolo[2,3-d]pyrimidin-2-amine

(5S)-5-(methoxymethyl)-5-methyl-7-[6-(methylaminomethyl)-2-pyridinyl]-N-[6-methyl-5-(4-methylpiperazin-1-yl)cyclohepta-1,4,6-trien-1-yl]-6H-pyrrolo[2,3-d]pyrimidin-2-amine (PubChem CID 176715379) has the molecular formula C29H40N8O and a molecular weight of 516.69 g/mol. Its IUPAC name is (5S)-5-(methoxymethyl)-5-methyl-7-[6-(methylaminomethyl)-2-pyridinyl]-N-[6-methyl-5-(4-methylpiperazin-1-yl)cyclohepta-1,4,6-trien-1-yl]-6H-pyrrolo[2,3-d]pyrimidin-2-amine.

Molecular Properties

Compound Name(5S)-5-(methoxymethyl)-5-methyl-7-[6-(methylaminomethyl)-2-pyridinyl]-N-[6-methyl-5-(4-methylpiperazin-1-yl)cyclohepta-1,4,6-trien-1-yl]-6H-pyrrolo[2,3-d]pyrimidin-2-amine
PubChem CID176715379
Molecular FormulaC29H40N8O
Molecular Weight516.69 g/mol
Exact Mass516.33
IUPAC Name(5S)-5-(methoxymethyl)-5-methyl-7-[6-(methylaminomethyl)-2-pyridinyl]-N-[6-methyl-5-(4-methylpiperazin-1-yl)cyclohepta-1,4,6-trien-1-yl]-6H-pyrrolo[2,3-d]pyrimidin-2-amine
SMILESCNCc1cccc(N2C[C@@](C)(COC)c3cnc(NC4=CCC=C(N5CCN(C)CC5)C(C)=C4)nc32)n1
InChIInChI=1S/C29H40N8O/c1-21-16-22(8-6-10-25(21)36-14-12-35(4)13-15-36)33-28-31-18-24-27(34-28)37(19-29(24,2)20-38-5)26-11-7-9-23(32-26)17-30-3/h7-11,16,18,30H,6,12-15,17,19-20H2,1-5H3,(H,31,33,34)/t29-/m0/s1
InChIKeyAOYWECPRUAESMU-LJAQVGFWSA-N
XLogP3.42
TPSA81.68 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.69
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (5S)-5-(methoxymethyl)-5-methyl-7-[6-(methylaminomethyl)-2-pyridinyl]-N-[6-methyl-5-(4-methylpiperazin-1-yl)cyclohepta-1,4,6-trien-1-yl]-6H-pyrrolo[2,3-d]pyrimidin-2-amine with MolForge

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Related Compounds

6-[[(5S)-5-(methoxymethyl)-5-methyl-7-[6-(methylaminomethyl)-2-pyridinyl]-6H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-methyl-3H-isoindol-1-one
CID 176715349
(5S)-5-methyl-7-[6-(methylaminomethyl)-2-pyridinyl]-5-[(2-methylpropan-2-yl)oxymethyl]-N-(6-methylpyridazin-4-yl)-6H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 171624337
(5R)-7-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-5-(methoxymethyl)-5-methyl-N-[3-methyl-4-(1-methylpiperidin-4-yl)phenyl]-6H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 176715275
5-(methoxymethyl)-5-methyl-N-(1-methylpyrazol-4-yl)-7-pyridin-2-yl-6H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 176715281
4-[4-[[(5R)-5-(methoxymethyl)-5-methyl-7-pyridin-2-yl-6H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-methylphenyl]-1-methylpiperazin-2-one
CID 176715420
(5S)-7-[6-(3-fluoroazetidin-3-yl)-2-pyridinyl]-5-methyl-5-[(2-methylpropan-2-yl)oxymethyl]-N-(4-morpholin-4-ylphenyl)-6H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 171624201
1-methyl-6-[[(1R,9R)-1,11,11-trimethyl-8-[6-(methylaminomethyl)-2-pyridinyl]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-yl]amino]-3H-azepin-2-one
CID 174332002
methanamine;N'-[(Z)-[(4S)-4-(methoxymethyl)-4-methyl-1-[6-(methylaminomethyl)-2-pyridinyl]pyrrolidin-3-ylidene]methyl]-N-(3-methyl-4-pyrrolidin-1-ylphenyl)methanimidamide;molecular hydrogen
CID 176715296
1-[6-(3,4-dimethylpiperazin-1-yl)-2-pyridinyl]-N-methylmethanamine
CID 63621802
N-methyl-1-[6-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-pyridinyl]methanamine
CID 62279123
2-methyl-N-[[6-(3,3,4-trimethylpiperazin-1-yl)-2-pyridinyl]methyl]propan-2-amine
CID 63619430
1-[6-(4,4-diethylpiperidin-1-yl)-2-pyridinyl]-N-methylmethanamine
CID 55158715

Frequently Asked Questions

What is the IUPAC name of (5S)-5-(methoxymethyl)-5-methyl-7-[6-(methylaminomethyl)-2-pyridinyl]-N-[6-methyl-5-(4-methylpiperazin-1-yl)cyclohepta-1,4,6-trien-1-yl]-6H-pyrrolo[2,3-d]pyrimidin-2-amine?
The IUPAC name of (5S)-5-(methoxymethyl)-5-methyl-7-[6-(methylaminomethyl)-2-pyridinyl]-N-[6-methyl-5-(4-methylpiperazin-1-yl)cyclohepta-1,4,6-trien-1-yl]-6H-pyrrolo[2,3-d]pyrimidin-2-amine (CID 176715379) is (5S)-5-(methoxymethyl)-5-methyl-7-[6-(methylaminomethyl)-2-pyridinyl]-N-[6-methyl-5-(4-methylpiperazin-1-yl)cyclohepta-1,4,6-trien-1-yl]-6H-pyrrolo[2,3-d]pyrimidin-2-amine.
What is the SMILES notation for (5S)-5-(methoxymethyl)-5-methyl-7-[6-(methylaminomethyl)-2-pyridinyl]-N-[6-methyl-5-(4-methylpiperazin-1-yl)cyclohepta-1,4,6-trien-1-yl]-6H-pyrrolo[2,3-d]pyrimidin-2-amine?
The canonical SMILES for (5S)-5-(methoxymethyl)-5-methyl-7-[6-(methylaminomethyl)-2-pyridinyl]-N-[6-methyl-5-(4-methylpiperazin-1-yl)cyclohepta-1,4,6-trien-1-yl]-6H-pyrrolo[2,3-d]pyrimidin-2-amine is CNCc1cccc(N2C[C@@](C)(COC)c3cnc(NC4=CCC=C(N5CCN(C)CC5)C(C)=C4)nc32)n1.
What is the InChIKey of (5S)-5-(methoxymethyl)-5-methyl-7-[6-(methylaminomethyl)-2-pyridinyl]-N-[6-methyl-5-(4-methylpiperazin-1-yl)cyclohepta-1,4,6-trien-1-yl]-6H-pyrrolo[2,3-d]pyrimidin-2-amine?
The InChIKey is AOYWECPRUAESMU-LJAQVGFWSA-N. The full InChI is InChI=1S/C29H40N8O/c1-21-16-22(8-6-10-25(21)36-14-12-35(4)13-15-36)33-28-31-18-24-27(34-28)37(19-29(24,2)20-38-5)26-11-7-9-23(32-26)17-30-3/h7-11,16,18,30H,6,12-15,17,19-20H2,1-5H3,(H,31,33,34)/t29-/m0/s1.
What are the key properties of (5S)-5-(methoxymethyl)-5-methyl-7-[6-(methylaminomethyl)-2-pyridinyl]-N-[6-methyl-5-(4-methylpiperazin-1-yl)cyclohepta-1,4,6-trien-1-yl]-6H-pyrrolo[2,3-d]pyrimidin-2-amine?
(5S)-5-(methoxymethyl)-5-methyl-7-[6-(methylaminomethyl)-2-pyridinyl]-N-[6-methyl-5-(4-methylpiperazin-1-yl)cyclohepta-1,4,6-trien-1-yl]-6H-pyrrolo[2,3-d]pyrimidin-2-amine has a molecular weight of 516.69 g/mol, XLogP of 3.42, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(methoxymethyl)-5-methyl-7-[6-(methylaminomethyl)-2-pyridinyl]-N-[6-methyl-5-(4-methylpiperazin-1-yl)cyclohepta-1,4,6-trien-1-yl]-6H-pyrrolo[2,3-d]pyrimidin-2-amine is sourced from PubChem (CID 176715379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).