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

C29H35N11O2 — CID 135382644

IUPAC2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(2-piperazin-1-ylethoxy)pyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone
SMILESO=C(Cn1cc(-c2cnc(NC3Cc4ccccc4C3)nc2)c(OCCN2CCNCC2)n1)N1CCc2n[nH]nc2C1
InChIInChI=1S/C29H35N11O2/c41-27(39-8-5-25-26(18-39)35-37-34-25)19-40-17-24(28(36-40)42-12-11-38-9-6-30-7-10-38)22-15-31-29(32-16-22)33-23-13-20-3-1-2-4-21(20)14-23/h1-4,15-17,23,30H,5-14,18-19H2,(H,31,32,33)(H,34,35,37)
InChIKeyPSKAZFICYLLCRD-UHFFFAOYSA-N
MW569.67 g/mol
LogP0.91
Rot. Bonds9

About 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(2-piperazin-1-ylethoxy)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-(2-piperazin-1-ylethoxy)pyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone (PubChem CID 135382644) has the molecular formula C29H35N11O2 and a molecular weight of 569.67 g/mol. Its IUPAC name is 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(2-piperazin-1-ylethoxy)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-(2-piperazin-1-ylethoxy)pyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone
PubChem CID135382644
Molecular FormulaC29H35N11O2
Molecular Weight569.67 g/mol
Exact Mass569.30
IUPAC Name2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(2-piperazin-1-ylethoxy)pyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone
SMILESO=C(Cn1cc(-c2cnc(NC3Cc4ccccc4C3)nc2)c(OCCN2CCNCC2)n1)N1CCc2n[nH]nc2C1
InChIInChI=1S/C29H35N11O2/c41-27(39-8-5-25-26(18-39)35-37-34-25)19-40-17-24(28(36-40)42-12-11-38-9-6-30-7-10-38)22-15-31-29(32-16-22)33-23-13-20-3-1-2-4-21(20)14-23/h1-4,15-17,23,30H,5-14,18-19H2,(H,31,32,33)(H,34,35,37)
InChIKeyPSKAZFICYLLCRD-UHFFFAOYSA-N
XLogP0.91
TPSA142.01 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.67
LogP ≤ 50.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(2-piperazin-1-ylethoxy)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-(2-piperazin-1-ylethoxy)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-(2-piperazin-1-ylethoxy)pyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone (CID 135382644) is 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(2-piperazin-1-ylethoxy)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-(2-piperazin-1-ylethoxy)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-(2-piperazin-1-ylethoxy)pyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone is O=C(Cn1cc(-c2cnc(NC3Cc4ccccc4C3)nc2)c(OCCN2CCNCC2)n1)N1CCc2n[nH]nc2C1.
What is the InChIKey of 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(2-piperazin-1-ylethoxy)pyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone?
The InChIKey is PSKAZFICYLLCRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N11O2/c41-27(39-8-5-25-26(18-39)35-37-34-25)19-40-17-24(28(36-40)42-12-11-38-9-6-30-7-10-38)22-15-31-29(32-16-22)33-23-13-20-3-1-2-4-21(20)14-23/h1-4,15-17,23,30H,5-14,18-19H2,(H,31,32,33)(H,34,35,37).
What are the key properties of 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(2-piperazin-1-ylethoxy)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-(2-piperazin-1-ylethoxy)pyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone has a molecular weight of 569.67 g/mol, XLogP of 0.91, 9 rotatable bonds, 3 hydrogen bond donors, and 11 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-(2-piperazin-1-ylethoxy)pyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone is sourced from PubChem (CID 135382644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).