2,2-dimethyl-3-[3-[4-[1-(5-methyl-3-phenyl-1H-pyrrol-2-yl)ethylamino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]pyrazol-1-yl]propan-1-ol

C27H31N7O — CID 174765120

IUPAC2,2-dimethyl-3-[3-[4-[1-(5-methyl-3-phenyl-1H-pyrrol-2-yl)ethylamino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]pyrazol-1-yl]propan-1-ol
SMILESCc1cc(-c2ccccc2)c(C(C)Nc2ncnc3[nH]cc(-c4ccn(CC(C)(C)CO)n4)c23)[nH]1
InChIInChI=1S/C27H31N7O/c1-17-12-20(19-8-6-5-7-9-19)24(31-17)18(2)32-26-23-21(13-28-25(23)29-16-30-26)22-10-11-34(33-22)14-27(3,4)15-35/h5-13,16,18,31,35H,14-15H2,1-4H3,(H2,28,29,30,32)
InChIKeyQQTPQIOIIWGXGY-UHFFFAOYSA-N
MW469.59 g/mol
LogP5.32
Rot. Bonds8

About 2,2-dimethyl-3-[3-[4-[1-(5-methyl-3-phenyl-1H-pyrrol-2-yl)ethylamino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]pyrazol-1-yl]propan-1-ol

2,2-dimethyl-3-[3-[4-[1-(5-methyl-3-phenyl-1H-pyrrol-2-yl)ethylamino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]pyrazol-1-yl]propan-1-ol (PubChem CID 174765120) has the molecular formula C27H31N7O and a molecular weight of 469.59 g/mol. Its IUPAC name is 2,2-dimethyl-3-[3-[4-[1-(5-methyl-3-phenyl-1H-pyrrol-2-yl)ethylamino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]pyrazol-1-yl]propan-1-ol.

Molecular Properties

Compound Name2,2-dimethyl-3-[3-[4-[1-(5-methyl-3-phenyl-1H-pyrrol-2-yl)ethylamino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]pyrazol-1-yl]propan-1-ol
PubChem CID174765120
Molecular FormulaC27H31N7O
Molecular Weight469.59 g/mol
Exact Mass469.26
IUPAC Name2,2-dimethyl-3-[3-[4-[1-(5-methyl-3-phenyl-1H-pyrrol-2-yl)ethylamino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]pyrazol-1-yl]propan-1-ol
SMILESCc1cc(-c2ccccc2)c(C(C)Nc2ncnc3[nH]cc(-c4ccn(CC(C)(C)CO)n4)c23)[nH]1
InChIInChI=1S/C27H31N7O/c1-17-12-20(19-8-6-5-7-9-19)24(31-17)18(2)32-26-23-21(13-28-25(23)29-16-30-26)22-10-11-34(33-22)14-27(3,4)15-35/h5-13,16,18,31,35H,14-15H2,1-4H3,(H2,28,29,30,32)
InChIKeyQQTPQIOIIWGXGY-UHFFFAOYSA-N
XLogP5.32
TPSA107.44 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.59
LogP ≤ 55.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 2,2-dimethyl-3-[3-[4-[1-(5-methyl-3-phenyl-1H-pyrrol-2-yl)ethylamino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]pyrazol-1-yl]propan-1-ol with MolForge

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Related Compounds

3-[3-[4-[1-(5-methyl-3-phenyl-1H-pyrrol-2-yl)ethylamino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]pyrazol-1-yl]phenol
CID 175291794
N-[1-(5-methyl-3-phenyl-1H-pyrrol-2-yl)ethyl]-5-[1-(2-morpholin-2-ylethyl)pyrazol-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 174765459
5-(2-fluorophenyl)-N-[1-(5-methyl-3-phenyl-1H-pyrrol-2-yl)ethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 174765450
2-[(1S)-1-[[5-[1-(2-hydroxyethyl)pyrazol-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
CID 136623670
3-[[4-amino-6-[1-(5-methyl-3-phenyl-1H-pyrrol-2-yl)ethylamino]pyrimidin-5-yl]methyl]phenol
CID 174765081
3-[(1S)-1-[[5-[1-(2-hydroxyethyl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one
CID 118165975
N-[(1R)-1-phenylethyl]-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 155187568
[3-fluoro-5-[4-[[(1S)-1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methanesulfonamide
CID 142798216
4-chloro-5-phenyl-7H-pyrrolo[2,3-d]pyrimidine
CID 11499595
N-(4-fluorophenyl)-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 10614457
2-[(1S)-1-[[5-[4-(dimethylsulfamoylamino)-2-hydroxyphenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazine
CID 118433717
3-methoxy-5-[4-[[(1S)-1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile
CID 118433930

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[3-[4-[1-(5-methyl-3-phenyl-1H-pyrrol-2-yl)ethylamino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]pyrazol-1-yl]propan-1-ol?
The IUPAC name of 2,2-dimethyl-3-[3-[4-[1-(5-methyl-3-phenyl-1H-pyrrol-2-yl)ethylamino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]pyrazol-1-yl]propan-1-ol (CID 174765120) is 2,2-dimethyl-3-[3-[4-[1-(5-methyl-3-phenyl-1H-pyrrol-2-yl)ethylamino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]pyrazol-1-yl]propan-1-ol.
What is the SMILES notation for 2,2-dimethyl-3-[3-[4-[1-(5-methyl-3-phenyl-1H-pyrrol-2-yl)ethylamino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]pyrazol-1-yl]propan-1-ol?
The canonical SMILES for 2,2-dimethyl-3-[3-[4-[1-(5-methyl-3-phenyl-1H-pyrrol-2-yl)ethylamino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]pyrazol-1-yl]propan-1-ol is Cc1cc(-c2ccccc2)c(C(C)Nc2ncnc3[nH]cc(-c4ccn(CC(C)(C)CO)n4)c23)[nH]1.
What is the InChIKey of 2,2-dimethyl-3-[3-[4-[1-(5-methyl-3-phenyl-1H-pyrrol-2-yl)ethylamino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]pyrazol-1-yl]propan-1-ol?
The InChIKey is QQTPQIOIIWGXGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N7O/c1-17-12-20(19-8-6-5-7-9-19)24(31-17)18(2)32-26-23-21(13-28-25(23)29-16-30-26)22-10-11-34(33-22)14-27(3,4)15-35/h5-13,16,18,31,35H,14-15H2,1-4H3,(H2,28,29,30,32).
What are the key properties of 2,2-dimethyl-3-[3-[4-[1-(5-methyl-3-phenyl-1H-pyrrol-2-yl)ethylamino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]pyrazol-1-yl]propan-1-ol?
2,2-dimethyl-3-[3-[4-[1-(5-methyl-3-phenyl-1H-pyrrol-2-yl)ethylamino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]pyrazol-1-yl]propan-1-ol has a molecular weight of 469.59 g/mol, XLogP of 5.32, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[3-[4-[1-(5-methyl-3-phenyl-1H-pyrrol-2-yl)ethylamino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]pyrazol-1-yl]propan-1-ol is sourced from PubChem (CID 174765120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).