2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-5-[4-(2-hydroxyacetyl)phenyl]-2H-imidazol-2-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone

C31H29N9O3 — CID 155449774

IUPAC2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-5-[4-(2-hydroxyacetyl)phenyl]-2H-imidazol-2-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone
SMILESO=C(CO)c1ccc(C2=NC(CC(=O)N3CCc4n[nH]nc4C3)N=C2c2cnc(NC3Cc4ccccc4C3)nc2)cc1
InChIInChI=1S/C31H29N9O3/c41-17-26(42)18-5-7-19(8-6-18)29-30(36-27(35-29)13-28(43)40-10-9-24-25(16-40)38-39-37-24)22-14-32-31(33-15-22)34-23-11-20-3-1-2-4-21(20)12-23/h1-8,14-15,23,27,41H,9-13,16-17H2,(H,32,33,34)(H,37,38,39)
InChIKeyIMHGHNPWAHMURK-UHFFFAOYSA-N
MW575.63 g/mol
LogP1.94
Rot. Bonds8

About 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-5-[4-(2-hydroxyacetyl)phenyl]-2H-imidazol-2-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]-5-[4-(2-hydroxyacetyl)phenyl]-2H-imidazol-2-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone (PubChem CID 155449774) has the molecular formula C31H29N9O3 and a molecular weight of 575.63 g/mol. Its IUPAC name is 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-5-[4-(2-hydroxyacetyl)phenyl]-2H-imidazol-2-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]-5-[4-(2-hydroxyacetyl)phenyl]-2H-imidazol-2-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone
PubChem CID155449774
Molecular FormulaC31H29N9O3
Molecular Weight575.63 g/mol
Exact Mass575.24
IUPAC Name2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-5-[4-(2-hydroxyacetyl)phenyl]-2H-imidazol-2-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone
SMILESO=C(CO)c1ccc(C2=NC(CC(=O)N3CCc4n[nH]nc4C3)N=C2c2cnc(NC3Cc4ccccc4C3)nc2)cc1
InChIInChI=1S/C31H29N9O3/c41-17-26(42)18-5-7-19(8-6-18)29-30(36-27(35-29)13-28(43)40-10-9-24-25(16-40)38-39-37-24)22-14-32-31(33-15-22)34-23-11-20-3-1-2-4-21(20)12-23/h1-8,14-15,23,27,41H,9-13,16-17H2,(H,32,33,34)(H,37,38,39)
InChIKeyIMHGHNPWAHMURK-UHFFFAOYSA-N
XLogP1.94
TPSA161.71 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.63
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-5-[4-(2-hydroxyacetyl)phenyl]-2H-imidazol-2-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]-5-[4-(2-hydroxyacetyl)phenyl]-2H-imidazol-2-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]-5-[4-(2-hydroxyacetyl)phenyl]-2H-imidazol-2-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone (CID 155449774) is 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-5-[4-(2-hydroxyacetyl)phenyl]-2H-imidazol-2-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]-5-[4-(2-hydroxyacetyl)phenyl]-2H-imidazol-2-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]-5-[4-(2-hydroxyacetyl)phenyl]-2H-imidazol-2-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone is O=C(CO)c1ccc(C2=NC(CC(=O)N3CCc4n[nH]nc4C3)N=C2c2cnc(NC3Cc4ccccc4C3)nc2)cc1.
What is the InChIKey of 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-5-[4-(2-hydroxyacetyl)phenyl]-2H-imidazol-2-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone?
The InChIKey is IMHGHNPWAHMURK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N9O3/c41-17-26(42)18-5-7-19(8-6-18)29-30(36-27(35-29)13-28(43)40-10-9-24-25(16-40)38-39-37-24)22-14-32-31(33-15-22)34-23-11-20-3-1-2-4-21(20)12-23/h1-8,14-15,23,27,41H,9-13,16-17H2,(H,32,33,34)(H,37,38,39).
What are the key properties of 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-5-[4-(2-hydroxyacetyl)phenyl]-2H-imidazol-2-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]-5-[4-(2-hydroxyacetyl)phenyl]-2H-imidazol-2-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone has a molecular weight of 575.63 g/mol, XLogP of 1.94, 8 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]-5-[4-(2-hydroxyacetyl)phenyl]-2H-imidazol-2-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone is sourced from PubChem (CID 155449774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).