2-[4-[3-[2-amino-6-(1-hydroxy-1-phenylethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-1-pyrrolidin-1-ylpropan-1-one

C29H30N8O2 — CID 53253030

IUPAC2-[4-[3-[2-amino-6-(1-hydroxy-1-phenylethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-1-pyrrolidin-1-ylpropan-1-one
SMILESCC(C(=O)N1CCCC1)n1cc(-c2cnc3[nH]cc(-c4cc(C(C)(O)c5ccccc5)nc(N)n4)c3c2)cn1
InChIInChI=1S/C29H30N8O2/c1-18(27(38)36-10-6-7-11-36)37-17-20(15-33-37)19-12-22-23(16-32-26(22)31-14-19)24-13-25(35-28(30)34-24)29(2,39)21-8-4-3-5-9-21/h3-5,8-9,12-18,39H,6-7,10-11H2,1-2H3,(H,31,32)(H2,30,34,35)
InChIKeySDRPVQQHWOFKJD-UHFFFAOYSA-N
MW522.61 g/mol
LogP3.90
Rot. Bonds6

About 2-[4-[3-[2-amino-6-(1-hydroxy-1-phenylethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-1-pyrrolidin-1-ylpropan-1-one

2-[4-[3-[2-amino-6-(1-hydroxy-1-phenylethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-1-pyrrolidin-1-ylpropan-1-one (PubChem CID 53253030) has the molecular formula C29H30N8O2 and a molecular weight of 522.61 g/mol. Its IUPAC name is 2-[4-[3-[2-amino-6-(1-hydroxy-1-phenylethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-1-pyrrolidin-1-ylpropan-1-one.

Molecular Properties

Compound Name2-[4-[3-[2-amino-6-(1-hydroxy-1-phenylethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-1-pyrrolidin-1-ylpropan-1-one
PubChem CID53253030
Molecular FormulaC29H30N8O2
Molecular Weight522.61 g/mol
Exact Mass522.25
IUPAC Name2-[4-[3-[2-amino-6-(1-hydroxy-1-phenylethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-1-pyrrolidin-1-ylpropan-1-one
SMILESCC(C(=O)N1CCCC1)n1cc(-c2cnc3[nH]cc(-c4cc(C(C)(O)c5ccccc5)nc(N)n4)c3c2)cn1
InChIInChI=1S/C29H30N8O2/c1-18(27(38)36-10-6-7-11-36)37-17-20(15-33-37)19-12-22-23(16-32-26(22)31-14-19)24-13-25(35-28(30)34-24)29(2,39)21-8-4-3-5-9-21/h3-5,8-9,12-18,39H,6-7,10-11H2,1-2H3,(H,31,32)(H2,30,34,35)
InChIKeySDRPVQQHWOFKJD-UHFFFAOYSA-N
XLogP3.90
TPSA138.84 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.61
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[4-[3-[2-amino-6-(1-hydroxy-1-phenylethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-1-pyrrolidin-1-ylpropan-1-one with MolForge

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Related Compounds

2-[5-[(1R,3R)-1-(1-ethylpyrazol-4-yl)-3-[5-(5-fluoro-2-pyridinyl)-1H-imidazol-2-yl]-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-2-oxo-1,3,4-oxadiazol-3-yl]acetamide
CID 122179483
2-[4-[1-(1H-pyrrolo[2,3-b]pyridin-3-yl)triazol-4-yl]phenyl]propan-2-ol
CID 127028197
1-[3-[4-Amino-3-[5-(2-hydroxypropan-2-yl)-1-methylpyrazol-3-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 155523535
1-[4-[[4-Amino-3-[5-(2-hydroxypropan-2-yl)-1-methylpyrazol-3-yl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidin-1-yl]prop-2-en-1-one
CID 155525956
1-[3-[4-Amino-3-[5-(2-hydroxypropan-2-yl)-1-methylpyrazol-3-yl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 155554605
3-[3-[4-Amino-3-[5-(2-hydroxypropan-2-yl)-1-methylpyrazol-3-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-oxopropanenitrile
CID 155568181
1-[2-amino-6-[5-(1-propan-2-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-1-phenylethanol
CID 44595130
US10214546, Example 35
CID 121456504
US10640495, Example I-434
CID 135226398
US10640495, Example I-84
CID 135230525
(2S)-N-ethyl-1-prop-2-enoyl-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]pyrrolidine-2-carboxamide
CID 138491003
(2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]pyrrolidine-2-carboxamide
CID 138491010

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[2-amino-6-(1-hydroxy-1-phenylethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-1-pyrrolidin-1-ylpropan-1-one?
The IUPAC name of 2-[4-[3-[2-amino-6-(1-hydroxy-1-phenylethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-1-pyrrolidin-1-ylpropan-1-one (CID 53253030) is 2-[4-[3-[2-amino-6-(1-hydroxy-1-phenylethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-1-pyrrolidin-1-ylpropan-1-one.
What is the SMILES notation for 2-[4-[3-[2-amino-6-(1-hydroxy-1-phenylethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-1-pyrrolidin-1-ylpropan-1-one?
The canonical SMILES for 2-[4-[3-[2-amino-6-(1-hydroxy-1-phenylethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-1-pyrrolidin-1-ylpropan-1-one is CC(C(=O)N1CCCC1)n1cc(-c2cnc3[nH]cc(-c4cc(C(C)(O)c5ccccc5)nc(N)n4)c3c2)cn1.
What is the InChIKey of 2-[4-[3-[2-amino-6-(1-hydroxy-1-phenylethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-1-pyrrolidin-1-ylpropan-1-one?
The InChIKey is SDRPVQQHWOFKJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N8O2/c1-18(27(38)36-10-6-7-11-36)37-17-20(15-33-37)19-12-22-23(16-32-26(22)31-14-19)24-13-25(35-28(30)34-24)29(2,39)21-8-4-3-5-9-21/h3-5,8-9,12-18,39H,6-7,10-11H2,1-2H3,(H,31,32)(H2,30,34,35).
What are the key properties of 2-[4-[3-[2-amino-6-(1-hydroxy-1-phenylethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-1-pyrrolidin-1-ylpropan-1-one?
2-[4-[3-[2-amino-6-(1-hydroxy-1-phenylethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-1-pyrrolidin-1-ylpropan-1-one has a molecular weight of 522.61 g/mol, XLogP of 3.90, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[2-amino-6-(1-hydroxy-1-phenylethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-1-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 53253030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).