1-[[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-oxo-2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazol-3-yl]methyl]piperidin-3-one

C29H32N10O2 — CID 159399171

IUPAC1-[[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-oxo-2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazol-3-yl]methyl]piperidin-3-one
SMILESO=C1CCCN(Cc2nn(CC(=O)N3CCc4n[nH]nc4C3)cc2-c2cnc(NC3Cc4ccccc4C3)nc2)C1
InChIInChI=1S/C29H32N10O2/c40-23-6-3-8-37(14-23)16-26-24(15-39(35-26)18-28(41)38-9-7-25-27(17-38)34-36-33-25)21-12-30-29(31-13-21)32-22-10-19-4-1-2-5-20(19)11-22/h1-2,4-5,12-13,15,22H,3,6-11,14,16-18H2,(H,30,31,32)(H,33,34,36)
InChIKeyPVUMVQYFHBVMLT-UHFFFAOYSA-N
MW552.64 g/mol
LogP1.79
Rot. Bonds7

About 1-[[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-oxo-2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazol-3-yl]methyl]piperidin-3-one

1-[[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-oxo-2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazol-3-yl]methyl]piperidin-3-one (PubChem CID 159399171) has the molecular formula C29H32N10O2 and a molecular weight of 552.64 g/mol. Its IUPAC name is 1-[[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-oxo-2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazol-3-yl]methyl]piperidin-3-one.

Molecular Properties

Compound Name1-[[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-oxo-2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazol-3-yl]methyl]piperidin-3-one
PubChem CID159399171
Molecular FormulaC29H32N10O2
Molecular Weight552.64 g/mol
Exact Mass552.27
IUPAC Name1-[[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-oxo-2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazol-3-yl]methyl]piperidin-3-one
SMILESO=C1CCCN(Cc2nn(CC(=O)N3CCc4n[nH]nc4C3)cc2-c2cnc(NC3Cc4ccccc4C3)nc2)C1
InChIInChI=1S/C29H32N10O2/c40-23-6-3-8-37(14-23)16-26-24(15-39(35-26)18-28(41)38-9-7-25-27(17-38)34-36-33-25)21-12-30-29(31-13-21)32-22-10-19-4-1-2-5-20(19)11-22/h1-2,4-5,12-13,15,22H,3,6-11,14,16-18H2,(H,30,31,32)(H,33,34,36)
InChIKeyPVUMVQYFHBVMLT-UHFFFAOYSA-N
XLogP1.79
TPSA137.82 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.64
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 1-[[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-oxo-2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazol-3-yl]methyl]piperidin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-oxo-2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazol-3-yl]methyl]-1-methylpiperazin-2-one
CID 146648054
2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(1,3-thiazol-2-ylamino)pyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone
CID 146648075
2-[3-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-5-ethylpyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone
CID 135382534
2-[3-(diethylamino)-4-[2-(2,3-dihydro-1H-inden-2-ylmethyl)pyrimidin-5-yl]pyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone
CID 155450727
N-[3-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]phenyl]-2,4,6,7-tetrahydrotriazolo[4,5-c]pyridine-5-carboxamide
CID 171108061
2-[5-[2-[[5-(1-methylazetidin-3-yl)-2,3-dihydro-1H-inden-2-yl]amino]pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone
CID 167377288
2-[5-[2-[[5-(difluoromethoxymethyl)-2,3-dihydro-1H-inden-2-yl]amino]pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone
CID 167377254
2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(1-methylazetidin-3-yl)oxypyrazol-1-yl]acetic acid
CID 158362286
tert-butyl 3-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-(2-ethoxy-2-oxoethyl)pyrazol-3-yl]oxyazetidine-1-carboxylate
CID 142474181
[3-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-oxa-2,9-diazaspiro[5.5]undec-2-en-9-yl]-[(5S)-4,5,6,7-tetrahydro-2H-benzotriazol-5-yl]methanone
CID 174194597
tert-butyl N-[2-[2-(2,3-dihydro-1H-inden-2-ylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-oxoethyl]-N-[2-(2H-triazol-4-yl)ethyl]carbamate
CID 86726553
1-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]piperazin-1-yl]-3-piperazin-1-ylpropan-1-one
CID 178038417

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-oxo-2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazol-3-yl]methyl]piperidin-3-one?
The IUPAC name of 1-[[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-oxo-2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazol-3-yl]methyl]piperidin-3-one (CID 159399171) is 1-[[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-oxo-2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazol-3-yl]methyl]piperidin-3-one.
What is the SMILES notation for 1-[[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-oxo-2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazol-3-yl]methyl]piperidin-3-one?
The canonical SMILES for 1-[[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-oxo-2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazol-3-yl]methyl]piperidin-3-one is O=C1CCCN(Cc2nn(CC(=O)N3CCc4n[nH]nc4C3)cc2-c2cnc(NC3Cc4ccccc4C3)nc2)C1.
What is the InChIKey of 1-[[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-oxo-2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazol-3-yl]methyl]piperidin-3-one?
The InChIKey is PVUMVQYFHBVMLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N10O2/c40-23-6-3-8-37(14-23)16-26-24(15-39(35-26)18-28(41)38-9-7-25-27(17-38)34-36-33-25)21-12-30-29(31-13-21)32-22-10-19-4-1-2-5-20(19)11-22/h1-2,4-5,12-13,15,22H,3,6-11,14,16-18H2,(H,30,31,32)(H,33,34,36).
What are the key properties of 1-[[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-oxo-2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazol-3-yl]methyl]piperidin-3-one?
1-[[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-oxo-2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazol-3-yl]methyl]piperidin-3-one has a molecular weight of 552.64 g/mol, XLogP of 1.79, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-oxo-2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazol-3-yl]methyl]piperidin-3-one is sourced from PubChem (CID 159399171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).