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]piperazin-2-one

C28H31N11O2 — CID 135382586

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]piperazin-2-one
SMILESO=C1CNCCN1Cc1nn(CC(=O)N2CCc3n[nH]nc3C2)cc1-c1cnc(NC2Cc3ccccc3C2)nc1
InChIInChI=1S/C28H31N11O2/c40-26-13-29-6-8-38(26)15-24-22(14-39(35-24)17-27(41)37-7-5-23-25(16-37)34-36-33-23)20-11-30-28(31-12-20)32-21-9-18-3-1-2-4-19(18)10-21/h1-4,11-12,14,21,29H,5-10,13,15-17H2,(H,30,31,32)(H,33,34,36)
InChIKeyHHCLNZBCCQDVOQ-UHFFFAOYSA-N
MW553.63 g/mol
LogP0.55
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]piperazin-2-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]piperazin-2-one (PubChem CID 135382586) has the molecular formula C28H31N11O2 and a molecular weight of 553.63 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]piperazin-2-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]piperazin-2-one
PubChem CID135382586
Molecular FormulaC28H31N11O2
Molecular Weight553.63 g/mol
Exact Mass553.27
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]piperazin-2-one
SMILESO=C1CNCCN1Cc1nn(CC(=O)N2CCc3n[nH]nc3C2)cc1-c1cnc(NC2Cc3ccccc3C2)nc1
InChIInChI=1S/C28H31N11O2/c40-26-13-29-6-8-38(26)15-24-22(14-39(35-24)17-27(41)37-7-5-23-25(16-37)34-36-33-23)20-11-30-28(31-12-20)32-21-9-18-3-1-2-4-19(18)10-21/h1-4,11-12,14,21,29H,5-10,13,15-17H2,(H,30,31,32)(H,33,34,36)
InChIKeyHHCLNZBCCQDVOQ-UHFFFAOYSA-N
XLogP0.55
TPSA149.85 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.63
LogP ≤ 50.55
H-Bond Donors ≤ 53
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]piperazin-2-one with MolForge

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Related Compounds

Autotaxin-IN-1
CID 76285327
(6S)-7-[(3,4-difluorophenyl)methyl]-6-methyl-2-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-5,6-dihydroimidazo[1,2-a]pyrazin-8-one
CID 129136448
3-methyl-1-[3-(6-piperazin-1-yl-2-pyridinyl)-1H-pyrazolo[3,4-c]pyridin-5-yl]imidazolidine-2,4-dione
CID 71254349
[2-(indan-2-ylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-[4-(1H-triazol-5-yl)-2-pyridyl]methanone
CID 86296259
US11111247, Example 9
CID 146448849
1-[2-(2,3-dihydro-1H-inden-2-ylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-5-(2H-triazol-4-yl)pentan-1-one
CID 155522727
1-[4-[4-[(5,8-Dimethyl-9-phenyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl)amino]pyrazol-1-yl]piperidin-1-yl]ethanone
CID 56602725
1-[4-[4-[[8-Methyl-9-[(2-methylphenyl)methyl]-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]amino]pyrazol-1-yl]piperidin-1-yl]ethanone
CID 68059995
Autotaxin-IN-3
CID 141724181
N-(1-Methylpiperidin-4-yl)-2-(4-{3-[3-({[(2,2,2-trifluoroethyl)amino]carbonyl}amino)phenyl]imidazo[1,2-b]pyridazin-7-yl}-1H-pyrazol-1-yl)propanamide
CID 57385386
N-{3-[7-(1-{1-[(Dimethylamino)acetyl]piperidin-4-yl}-1H-pyrazol-4-yl)imidazo[1,2-b]pyridazin-3-yl]phenyl}-N'-(2,2,2-trifluoroethyl)urea
CID 57387665
N-Pyridin-3-yl-4-(4-{3-[3-({[(2,2,2-trifluoroethyl)amino]carbonyl}amino)phenyl]imidazo[1,2-b]pyridazin-7-yl}-1H-pyrazol-1-yl)piperidine-1-carboxamide
CID 57387892

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]piperazin-2-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]piperazin-2-one (CID 135382586) 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]piperazin-2-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]piperazin-2-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]piperazin-2-one is O=C1CNCCN1Cc1nn(CC(=O)N2CCc3n[nH]nc3C2)cc1-c1cnc(NC2Cc3ccccc3C2)nc1.
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]piperazin-2-one?
The InChIKey is HHCLNZBCCQDVOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N11O2/c40-26-13-29-6-8-38(26)15-24-22(14-39(35-24)17-27(41)37-7-5-23-25(16-37)34-36-33-23)20-11-30-28(31-12-20)32-21-9-18-3-1-2-4-19(18)10-21/h1-4,11-12,14,21,29H,5-10,13,15-17H2,(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]piperazin-2-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]piperazin-2-one has a molecular weight of 553.63 g/mol, XLogP of 0.55, 7 rotatable bonds, 3 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]piperazin-2-one is sourced from PubChem (CID 135382586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).