2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(piperazine-1-carbonyl)pyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone

C28H31N11O2 — CID 135381940

IUPAC2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(piperazine-1-carbonyl)pyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone
SMILESO=C(Cn1cc(-c2cnc(NC3Cc4ccccc4C3)nc2)c(C(=O)N2CCNCC2)n1)N1CCc2n[nH]nc2C1
InChIInChI=1S/C28H31N11O2/c40-25(38-8-5-23-24(16-38)34-36-33-23)17-39-15-22(26(35-39)27(41)37-9-6-29-7-10-37)20-13-30-28(31-14-20)32-21-11-18-3-1-2-4-19(18)12-21/h1-4,13-15,21,29H,5-12,16-17H2,(H,30,31,32)(H,33,34,36)
InChIKeyXYLOFRFPOPXJOQ-UHFFFAOYSA-N
MW553.63 g/mol
LogP0.67
Rot. Bonds6

About 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(piperazine-1-carbonyl)pyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone

2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(piperazine-1-carbonyl)pyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone (PubChem CID 135381940) has the molecular formula C28H31N11O2 and a molecular weight of 553.63 g/mol. Its IUPAC name is 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(piperazine-1-carbonyl)pyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone.

Molecular Properties

Compound Name2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(piperazine-1-carbonyl)pyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone
PubChem CID135381940
Molecular FormulaC28H31N11O2
Molecular Weight553.63 g/mol
Exact Mass553.27
IUPAC Name2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(piperazine-1-carbonyl)pyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone
SMILESO=C(Cn1cc(-c2cnc(NC3Cc4ccccc4C3)nc2)c(C(=O)N2CCNCC2)n1)N1CCc2n[nH]nc2C1
InChIInChI=1S/C28H31N11O2/c40-25(38-8-5-23-24(16-38)34-36-33-23)17-39-15-22(26(35-39)27(41)37-9-6-29-7-10-37)20-13-30-28(31-14-20)32-21-11-18-3-1-2-4-19(18)12-21/h1-4,13-15,21,29H,5-12,16-17H2,(H,30,31,32)(H,33,34,36)
InChIKeyXYLOFRFPOPXJOQ-UHFFFAOYSA-N
XLogP0.67
TPSA149.85 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.63
LogP ≤ 50.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(piperazine-1-carbonyl)pyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(piperazine-1-carbonyl)pyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone?
The IUPAC name of 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(piperazine-1-carbonyl)pyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone (CID 135381940) is 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(piperazine-1-carbonyl)pyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone.
What is the SMILES notation for 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(piperazine-1-carbonyl)pyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone?
The canonical SMILES for 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(piperazine-1-carbonyl)pyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone is O=C(Cn1cc(-c2cnc(NC3Cc4ccccc4C3)nc2)c(C(=O)N2CCNCC2)n1)N1CCc2n[nH]nc2C1.
What is the InChIKey of 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(piperazine-1-carbonyl)pyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone?
The InChIKey is XYLOFRFPOPXJOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N11O2/c40-25(38-8-5-23-24(16-38)34-36-33-23)17-39-15-22(26(35-39)27(41)37-9-6-29-7-10-37)20-13-30-28(31-14-20)32-21-11-18-3-1-2-4-19(18)12-21/h1-4,13-15,21,29H,5-12,16-17H2,(H,30,31,32)(H,33,34,36).
What are the key properties of 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(piperazine-1-carbonyl)pyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone?
2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(piperazine-1-carbonyl)pyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone has a molecular weight of 553.63 g/mol, XLogP of 0.67, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(piperazine-1-carbonyl)pyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone is sourced from PubChem (CID 135381940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).