N-[3-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]phenyl]-2,4,6,7-tetrahydrotriazolo[4,5-c]pyridine-5-carboxamide

C25H24N8O — CID 171108061

IUPACN-[3-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]phenyl]-2,4,6,7-tetrahydrotriazolo[4,5-c]pyridine-5-carboxamide
SMILESO=C(Nc1cccc(-c2cnc(NC3Cc4ccccc4C3)nc2)c1)N1CCc2n[nH]nc2C1
InChIInChI=1S/C25H24N8O/c34-25(33-9-8-22-23(15-33)31-32-30-22)29-20-7-3-6-18(10-20)19-13-26-24(27-14-19)28-21-11-16-4-1-2-5-17(16)12-21/h1-7,10,13-14,21H,8-9,11-12,15H2,(H,29,34)(H,26,27,28)(H,30,31,32)
InChIKeyWMEOAAGJIRUGAI-UHFFFAOYSA-N
MW452.52 g/mol
LogP3.43
Rot. Bonds4

About N-[3-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]phenyl]-2,4,6,7-tetrahydrotriazolo[4,5-c]pyridine-5-carboxamide

N-[3-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]phenyl]-2,4,6,7-tetrahydrotriazolo[4,5-c]pyridine-5-carboxamide (PubChem CID 171108061) has the molecular formula C25H24N8O and a molecular weight of 452.52 g/mol. Its IUPAC name is N-[3-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]phenyl]-2,4,6,7-tetrahydrotriazolo[4,5-c]pyridine-5-carboxamide.

Molecular Properties

Compound NameN-[3-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]phenyl]-2,4,6,7-tetrahydrotriazolo[4,5-c]pyridine-5-carboxamide
PubChem CID171108061
Molecular FormulaC25H24N8O
Molecular Weight452.52 g/mol
Exact Mass452.21
IUPAC NameN-[3-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]phenyl]-2,4,6,7-tetrahydrotriazolo[4,5-c]pyridine-5-carboxamide
SMILESO=C(Nc1cccc(-c2cnc(NC3Cc4ccccc4C3)nc2)c1)N1CCc2n[nH]nc2C1
InChIInChI=1S/C25H24N8O/c34-25(33-9-8-22-23(15-33)31-32-30-22)29-20-7-3-6-18(10-20)19-13-26-24(27-14-19)28-21-11-16-4-1-2-5-17(16)12-21/h1-7,10,13-14,21H,8-9,11-12,15H2,(H,29,34)(H,26,27,28)(H,30,31,32)
InChIKeyWMEOAAGJIRUGAI-UHFFFAOYSA-N
XLogP3.43
TPSA111.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.52
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

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
(5S)-N-[3-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-5-propan-2-yloxyphenyl]-4,5,6,7-tetrahydro-2H-benzotriazole-5-carboxamide
CID 170962441
4-[[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-oxo-2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazol-3-yl]methyl]-1-methylpiperazin-2-one
CID 146648054
2-[5-[2-[[5-(1-methylazetidin-3-yl)-2,3-dihydro-1H-inden-2-yl]amino]pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone
CID 167377288
[3-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-oxa-2,9-diazaspiro[5.5]undec-2-en-9-yl]-[(5S)-4,5,6,7-tetrahydro-2H-benzotriazol-5-yl]methanone
CID 174194597
2-[5-[2-[[5-(difluoromethoxymethyl)-2,3-dihydro-1H-inden-2-yl]amino]pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone
CID 167377254
(5S)-N-[(1S)-1-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]phenyl]ethyl]-4,5,6,7-tetrahydro-2H-benzotriazole-5-carboxamide
CID 170962370
N-[3-(6-pyrrolidin-1-yl-2-pyridinyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 121453170
N-(2,3-dihydro-1H-inden-2-yl)-6-[2-(2H-triazol-4-yl)ethyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine
CID 90281607
tert-butyl 4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 142740284
N-(3-bromophenyl)-2-(4-fluorophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
CID 53147195
N-(3-bromophenyl)-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
CID 53147271

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]phenyl]-2,4,6,7-tetrahydrotriazolo[4,5-c]pyridine-5-carboxamide?
The IUPAC name of N-[3-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]phenyl]-2,4,6,7-tetrahydrotriazolo[4,5-c]pyridine-5-carboxamide (CID 171108061) is N-[3-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]phenyl]-2,4,6,7-tetrahydrotriazolo[4,5-c]pyridine-5-carboxamide.
What is the SMILES notation for N-[3-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]phenyl]-2,4,6,7-tetrahydrotriazolo[4,5-c]pyridine-5-carboxamide?
The canonical SMILES for N-[3-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]phenyl]-2,4,6,7-tetrahydrotriazolo[4,5-c]pyridine-5-carboxamide is O=C(Nc1cccc(-c2cnc(NC3Cc4ccccc4C3)nc2)c1)N1CCc2n[nH]nc2C1.
What is the InChIKey of N-[3-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]phenyl]-2,4,6,7-tetrahydrotriazolo[4,5-c]pyridine-5-carboxamide?
The InChIKey is WMEOAAGJIRUGAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N8O/c34-25(33-9-8-22-23(15-33)31-32-30-22)29-20-7-3-6-18(10-20)19-13-26-24(27-14-19)28-21-11-16-4-1-2-5-17(16)12-21/h1-7,10,13-14,21H,8-9,11-12,15H2,(H,29,34)(H,26,27,28)(H,30,31,32).
What are the key properties of N-[3-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]phenyl]-2,4,6,7-tetrahydrotriazolo[4,5-c]pyridine-5-carboxamide?
N-[3-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]phenyl]-2,4,6,7-tetrahydrotriazolo[4,5-c]pyridine-5-carboxamide has a molecular weight of 452.52 g/mol, XLogP of 3.43, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]phenyl]-2,4,6,7-tetrahydrotriazolo[4,5-c]pyridine-5-carboxamide is sourced from PubChem (CID 171108061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).