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

C25H27N9O — CID 135382534

IUPAC2-[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
SMILESCCc1cc(-c2cnc(NC3Cc4ccccc4C3)nc2)nn1CC(=O)N1CCc2n[nH]nc2C1
InChIInChI=1S/C25H27N9O/c1-2-20-11-22(31-34(20)15-24(35)33-8-7-21-23(14-33)30-32-29-21)18-12-26-25(27-13-18)28-19-9-16-5-3-4-6-17(16)10-19/h3-6,11-13,19H,2,7-10,14-15H2,1H3,(H,26,27,28)(H,29,30,32)
InChIKeyCQYWDFUDMOJZRV-UHFFFAOYSA-N
MW469.55 g/mol
LogP2.18
Rot. Bonds6

About 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

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 (PubChem CID 135382534) has the molecular formula C25H27N9O and a molecular weight of 469.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID135382534
Molecular FormulaC25H27N9O
Molecular Weight469.55 g/mol
Exact Mass469.23
IUPAC Name2-[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
SMILESCCc1cc(-c2cnc(NC3Cc4ccccc4C3)nc2)nn1CC(=O)N1CCc2n[nH]nc2C1
InChIInChI=1S/C25H27N9O/c1-2-20-11-22(31-34(20)15-24(35)33-8-7-21-23(14-33)30-32-29-21)18-12-26-25(27-13-18)28-19-9-16-5-3-4-6-17(16)10-19/h3-6,11-13,19H,2,7-10,14-15H2,1H3,(H,26,27,28)(H,29,30,32)
InChIKeyCQYWDFUDMOJZRV-UHFFFAOYSA-N
XLogP2.18
TPSA117.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.55
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCc1cc(-c2cnc(NC3Cc4ccccc4C3)nc2)nn1CC(=O)N1CCc2n[nH]nc2C1.
What is the InChIKey of 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?
The InChIKey is CQYWDFUDMOJZRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N9O/c1-2-20-11-22(31-34(20)15-24(35)33-8-7-21-23(14-33)30-32-29-21)18-12-26-25(27-13-18)28-19-9-16-5-3-4-6-17(16)10-19/h3-6,11-13,19H,2,7-10,14-15H2,1H3,(H,26,27,28)(H,29,30,32).
What are the key properties of 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?
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 has a molecular weight of 469.55 g/mol, XLogP of 2.18, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 135382534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).