2-[4-[(2,4-dimethoxyphenyl)methylamino]-6-(hydroxymethyl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl]-1H-indole-6-carbonitrile

C28H28N6O3 — CID 146443805

IUPAC2-[4-[(2,4-dimethoxyphenyl)methylamino]-6-(hydroxymethyl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl]-1H-indole-6-carbonitrile
SMILESCOc1ccc(CNc2ncnc3c2c(-c2cc4ccc(C#N)cc4[nH]2)c(CO)n3C(C)C)c(OC)c1
InChIInChI=1S/C28H28N6O3/c1-16(2)34-23(14-35)25(22-10-18-6-5-17(12-29)9-21(18)33-22)26-27(31-15-32-28(26)34)30-13-19-7-8-20(36-3)11-24(19)37-4/h5-11,15-16,33,35H,13-14H2,1-4H3,(H,30,31,32)
InChIKeyUFEQLHKYRQYDTO-UHFFFAOYSA-N
MW496.57 g/mol
LogP5.15
Rot. Bonds8

About 2-[4-[(2,4-dimethoxyphenyl)methylamino]-6-(hydroxymethyl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl]-1H-indole-6-carbonitrile

2-[4-[(2,4-dimethoxyphenyl)methylamino]-6-(hydroxymethyl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl]-1H-indole-6-carbonitrile (PubChem CID 146443805) has the molecular formula C28H28N6O3 and a molecular weight of 496.57 g/mol. Its IUPAC name is 2-[4-[(2,4-dimethoxyphenyl)methylamino]-6-(hydroxymethyl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl]-1H-indole-6-carbonitrile.

Molecular Properties

Compound Name2-[4-[(2,4-dimethoxyphenyl)methylamino]-6-(hydroxymethyl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl]-1H-indole-6-carbonitrile
PubChem CID146443805
Molecular FormulaC28H28N6O3
Molecular Weight496.57 g/mol
Exact Mass496.22
IUPAC Name2-[4-[(2,4-dimethoxyphenyl)methylamino]-6-(hydroxymethyl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl]-1H-indole-6-carbonitrile
SMILESCOc1ccc(CNc2ncnc3c2c(-c2cc4ccc(C#N)cc4[nH]2)c(CO)n3C(C)C)c(OC)c1
InChIInChI=1S/C28H28N6O3/c1-16(2)34-23(14-35)25(22-10-18-6-5-17(12-29)9-21(18)33-22)26-27(31-15-32-28(26)34)30-13-19-7-8-20(36-3)11-24(19)37-4/h5-11,15-16,33,35H,13-14H2,1-4H3,(H,30,31,32)
InChIKeyUFEQLHKYRQYDTO-UHFFFAOYSA-N
XLogP5.15
TPSA121.01 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.57
LogP ≤ 55.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

6-(aminomethyl)-N-[(2,4-dimethoxyphenyl)methyl]-5-iodo-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-amine
CID 146443724
6-(aminomethyl)-N-[(2,4-dimethoxyphenyl)methyl]-5-(5-methyl-1H-pyrazol-3-yl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-amine
CID 139331116
1-but-3-ynyl-N-[(2,4-dimethoxyphenyl)methyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine
CID 171090745
3-bromo-N-[(2-cyclopentyloxy-4-methoxyphenyl)methyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
CID 133356772
2-[(2,4-dimethoxyphenyl)methylamino]-6-methylpyridine-3-carbonitrile
CID 63362749
N-[(2,4-dimethoxyphenyl)methyl]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 171091121
N-[(2,4-dimethoxyphenyl)methyl]-3-iodo-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-4-amine
CID 171091218
N-[(2,4-dimethoxyphenyl)methyl]-3-(trifluoromethyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 178132467
N-[(2,4-dimethoxyphenyl)methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine
CID 63184758
(2S,3R,4R,5R)-2-[5-bromo-4-[(2,4-dimethoxyphenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 163256647
N-[(2,4-dimethoxyphenyl)methyl]-1-(oxan-4-yl)-3-trimethylstannylpyrazolo[3,4-d]pyrimidin-4-amine
CID 171091093
N-[(2,4-dimethoxyphenyl)methyl]-7-ethynylthieno[3,2-d]pyrimidin-4-amine
CID 165113737

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2,4-dimethoxyphenyl)methylamino]-6-(hydroxymethyl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl]-1H-indole-6-carbonitrile?
The IUPAC name of 2-[4-[(2,4-dimethoxyphenyl)methylamino]-6-(hydroxymethyl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl]-1H-indole-6-carbonitrile (CID 146443805) is 2-[4-[(2,4-dimethoxyphenyl)methylamino]-6-(hydroxymethyl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl]-1H-indole-6-carbonitrile.
What is the SMILES notation for 2-[4-[(2,4-dimethoxyphenyl)methylamino]-6-(hydroxymethyl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl]-1H-indole-6-carbonitrile?
The canonical SMILES for 2-[4-[(2,4-dimethoxyphenyl)methylamino]-6-(hydroxymethyl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl]-1H-indole-6-carbonitrile is COc1ccc(CNc2ncnc3c2c(-c2cc4ccc(C#N)cc4[nH]2)c(CO)n3C(C)C)c(OC)c1.
What is the InChIKey of 2-[4-[(2,4-dimethoxyphenyl)methylamino]-6-(hydroxymethyl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl]-1H-indole-6-carbonitrile?
The InChIKey is UFEQLHKYRQYDTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N6O3/c1-16(2)34-23(14-35)25(22-10-18-6-5-17(12-29)9-21(18)33-22)26-27(31-15-32-28(26)34)30-13-19-7-8-20(36-3)11-24(19)37-4/h5-11,15-16,33,35H,13-14H2,1-4H3,(H,30,31,32).
What are the key properties of 2-[4-[(2,4-dimethoxyphenyl)methylamino]-6-(hydroxymethyl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl]-1H-indole-6-carbonitrile?
2-[4-[(2,4-dimethoxyphenyl)methylamino]-6-(hydroxymethyl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl]-1H-indole-6-carbonitrile has a molecular weight of 496.57 g/mol, XLogP of 5.15, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2,4-dimethoxyphenyl)methylamino]-6-(hydroxymethyl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl]-1H-indole-6-carbonitrile is sourced from PubChem (CID 146443805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).