1-(1,2,3,3a,4,6,7,7a-octahydrotriazolo[4,5-c]pyridin-5-yl)-2-[3-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1H-1,2,4-triazol-5-yl]ethanone

C22H26N10O — CID 156907424

IUPAC1-(1,2,3,3a,4,6,7,7a-octahydrotriazolo[4,5-c]pyridin-5-yl)-2-[3-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1H-1,2,4-triazol-5-yl]ethanone
SMILESO=C(Cc1nc(-c2cnc(NC3Cc4ccccc4C3)nc2)n[nH]1)N1CCC2NNNC2C1
InChIInChI=1S/C22H26N10O/c33-20(32-6-5-17-18(12-32)28-31-27-17)9-19-26-21(30-29-19)15-10-23-22(24-11-15)25-16-7-13-3-1-2-4-14(13)8-16/h1-4,10-11,16-18,27-28,31H,5-9,12H2,(H,23,24,25)(H,26,29,30)
InChIKeyKBNADCBYKQGCKS-UHFFFAOYSA-N
MW446.52 g/mol
LogP-0.03
Rot. Bonds5

About 1-(1,2,3,3a,4,6,7,7a-octahydrotriazolo[4,5-c]pyridin-5-yl)-2-[3-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1H-1,2,4-triazol-5-yl]ethanone

1-(1,2,3,3a,4,6,7,7a-octahydrotriazolo[4,5-c]pyridin-5-yl)-2-[3-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1H-1,2,4-triazol-5-yl]ethanone (PubChem CID 156907424) has the molecular formula C22H26N10O and a molecular weight of 446.52 g/mol. Its IUPAC name is 1-(1,2,3,3a,4,6,7,7a-octahydrotriazolo[4,5-c]pyridin-5-yl)-2-[3-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1H-1,2,4-triazol-5-yl]ethanone.

Molecular Properties

Compound Name1-(1,2,3,3a,4,6,7,7a-octahydrotriazolo[4,5-c]pyridin-5-yl)-2-[3-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1H-1,2,4-triazol-5-yl]ethanone
PubChem CID156907424
Molecular FormulaC22H26N10O
Molecular Weight446.52 g/mol
Exact Mass446.23
IUPAC Name1-(1,2,3,3a,4,6,7,7a-octahydrotriazolo[4,5-c]pyridin-5-yl)-2-[3-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1H-1,2,4-triazol-5-yl]ethanone
SMILESO=C(Cc1nc(-c2cnc(NC3Cc4ccccc4C3)nc2)n[nH]1)N1CCC2NNNC2C1
InChIInChI=1S/C22H26N10O/c33-20(32-6-5-17-18(12-32)28-31-27-17)9-19-26-21(30-29-19)15-10-23-22(24-11-15)25-16-7-13-3-1-2-4-14(13)8-16/h1-4,10-11,16-18,27-28,31H,5-9,12H2,(H,23,24,25)(H,26,29,30)
InChIKeyKBNADCBYKQGCKS-UHFFFAOYSA-N
XLogP-0.03
TPSA135.78 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.52
LogP ≤ 5-0.03
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze 1-(1,2,3,3a,4,6,7,7a-octahydrotriazolo[4,5-c]pyridin-5-yl)-2-[3-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1H-1,2,4-triazol-5-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(1,2,3,3a,4,6,7,7a-octahydrotriazolo[4,5-c]pyridin-5-yl)-2-[3-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1H-1,2,4-triazol-5-yl]ethanone?
The IUPAC name of 1-(1,2,3,3a,4,6,7,7a-octahydrotriazolo[4,5-c]pyridin-5-yl)-2-[3-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1H-1,2,4-triazol-5-yl]ethanone (CID 156907424) is 1-(1,2,3,3a,4,6,7,7a-octahydrotriazolo[4,5-c]pyridin-5-yl)-2-[3-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1H-1,2,4-triazol-5-yl]ethanone.
What is the SMILES notation for 1-(1,2,3,3a,4,6,7,7a-octahydrotriazolo[4,5-c]pyridin-5-yl)-2-[3-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1H-1,2,4-triazol-5-yl]ethanone?
The canonical SMILES for 1-(1,2,3,3a,4,6,7,7a-octahydrotriazolo[4,5-c]pyridin-5-yl)-2-[3-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1H-1,2,4-triazol-5-yl]ethanone is O=C(Cc1nc(-c2cnc(NC3Cc4ccccc4C3)nc2)n[nH]1)N1CCC2NNNC2C1.
What is the InChIKey of 1-(1,2,3,3a,4,6,7,7a-octahydrotriazolo[4,5-c]pyridin-5-yl)-2-[3-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1H-1,2,4-triazol-5-yl]ethanone?
The InChIKey is KBNADCBYKQGCKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N10O/c33-20(32-6-5-17-18(12-32)28-31-27-17)9-19-26-21(30-29-19)15-10-23-22(24-11-15)25-16-7-13-3-1-2-4-14(13)8-16/h1-4,10-11,16-18,27-28,31H,5-9,12H2,(H,23,24,25)(H,26,29,30).
What are the key properties of 1-(1,2,3,3a,4,6,7,7a-octahydrotriazolo[4,5-c]pyridin-5-yl)-2-[3-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1H-1,2,4-triazol-5-yl]ethanone?
1-(1,2,3,3a,4,6,7,7a-octahydrotriazolo[4,5-c]pyridin-5-yl)-2-[3-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1H-1,2,4-triazol-5-yl]ethanone has a molecular weight of 446.52 g/mol, XLogP of -0.03, 5 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2,3,3a,4,6,7,7a-octahydrotriazolo[4,5-c]pyridin-5-yl)-2-[3-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1H-1,2,4-triazol-5-yl]ethanone is sourced from PubChem (CID 156907424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).