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

C28H25N7O — CID 175291794

IUPAC3-[3-[4-[1-(5-methyl-3-phenyl-1H-pyrrol-2-yl)ethylamino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]pyrazol-1-yl]phenol
SMILESCc1cc(-c2ccccc2)c(C(C)Nc2ncnc3[nH]cc(-c4ccn(-c5cccc(O)c5)n4)c23)[nH]1
InChIInChI=1S/C28H25N7O/c1-17-13-22(19-7-4-3-5-8-19)26(32-17)18(2)33-28-25-23(15-29-27(25)30-16-31-28)24-11-12-35(34-24)20-9-6-10-21(36)14-20/h3-16,18,32,36H,1-2H3,(H2,29,30,31,33)
InChIKeyUBDPQZSDJMGZLN-UHFFFAOYSA-N
MW475.56 g/mol
LogP5.99
Rot. Bonds6

About 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

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 (PubChem CID 175291794) has the molecular formula C28H25N7O and a molecular weight of 475.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[3-[4-[1-(5-methyl-3-phenyl-1H-pyrrol-2-yl)ethylamino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]pyrazol-1-yl]phenol
PubChem CID175291794
Molecular FormulaC28H25N7O
Molecular Weight475.56 g/mol
Exact Mass475.21
IUPAC Name3-[3-[4-[1-(5-methyl-3-phenyl-1H-pyrrol-2-yl)ethylamino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]pyrazol-1-yl]phenol
SMILESCc1cc(-c2ccccc2)c(C(C)Nc2ncnc3[nH]cc(-c4ccn(-c5cccc(O)c5)n4)c23)[nH]1
InChIInChI=1S/C28H25N7O/c1-17-13-22(19-7-4-3-5-8-19)26(32-17)18(2)33-28-25-23(15-29-27(25)30-16-31-28)24-11-12-35(34-24)20-9-6-10-21(36)14-20/h3-16,18,32,36H,1-2H3,(H2,29,30,31,33)
InChIKeyUBDPQZSDJMGZLN-UHFFFAOYSA-N
XLogP5.99
TPSA107.44 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.56
LogP ≤ 55.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

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
5-(2-fluorophenyl)-N-[1-(5-methyl-3-phenyl-1H-pyrrol-2-yl)ethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 174765450
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
3-[[4-amino-6-[1-(5-methyl-3-phenyl-1H-pyrrol-2-yl)ethylamino]pyrimidin-5-yl]methyl]phenol
CID 174765081
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-[(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
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-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
N-[(1R)-1-phenylethyl]-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 155187568
(2S)-2-[1-[[5-[(3-hydroxyphenyl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenyl-2H-pyrrolo[2,3-d]pyrimidin-4-one
CID 90103384
3-[(1S)-1-[(5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one;sulfane
CID 162094545
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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(-c2ccccc2)c(C(C)Nc2ncnc3[nH]cc(-c4ccn(-c5cccc(O)c5)n4)c23)[nH]1.
What is the InChIKey of 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?
The InChIKey is UBDPQZSDJMGZLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N7O/c1-17-13-22(19-7-4-3-5-8-19)26(32-17)18(2)33-28-25-23(15-29-27(25)30-16-31-28)24-11-12-35(34-24)20-9-6-10-21(36)14-20/h3-16,18,32,36H,1-2H3,(H2,29,30,31,33).
What are the key properties of 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?
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 has a molecular weight of 475.56 g/mol, XLogP of 5.99, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 175291794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).