6-[(1-acetylpiperidin-4-yl)amino]-N-[(2R)-2-[(3S)-7-cyano-1,2,3,4-tetrahydroisoquinolin-3-yl]-2-hydroxyethyl]pyrimidine-4-carboxamide

C24H29N7O3 — CID 130429496

IUPAC6-[(1-acetylpiperidin-4-yl)amino]-N-[(2R)-2-[(3S)-7-cyano-1,2,3,4-tetrahydroisoquinolin-3-yl]-2-hydroxyethyl]pyrimidine-4-carboxamide
SMILESCC(=O)N1CCC(Nc2cc(C(=O)NC[C@@H](O)[C@@H]3Cc4ccc(C#N)cc4CN3)ncn2)CC1
InChIInChI=1S/C24H29N7O3/c1-15(32)31-6-4-19(5-7-31)30-23-10-21(28-14-29-23)24(34)27-13-22(33)20-9-17-3-2-16(11-25)8-18(17)12-26-20/h2-3,8,10,14,19-20,22,26,33H,4-7,9,12-13H2,1H3,(H,27,34)(H,28,29,30)/t20-,22+/m0/s1
InChIKeyJRDBXBHRQGVQTE-RBBKRZOGSA-N
MW463.54 g/mol
LogP0.58
Rot. Bonds6

About 6-[(1-acetylpiperidin-4-yl)amino]-N-[(2R)-2-[(3S)-7-cyano-1,2,3,4-tetrahydroisoquinolin-3-yl]-2-hydroxyethyl]pyrimidine-4-carboxamide

6-[(1-acetylpiperidin-4-yl)amino]-N-[(2R)-2-[(3S)-7-cyano-1,2,3,4-tetrahydroisoquinolin-3-yl]-2-hydroxyethyl]pyrimidine-4-carboxamide (PubChem CID 130429496) has the molecular formula C24H29N7O3 and a molecular weight of 463.54 g/mol. Its IUPAC name is 6-[(1-acetylpiperidin-4-yl)amino]-N-[(2R)-2-[(3S)-7-cyano-1,2,3,4-tetrahydroisoquinolin-3-yl]-2-hydroxyethyl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-[(1-acetylpiperidin-4-yl)amino]-N-[(2R)-2-[(3S)-7-cyano-1,2,3,4-tetrahydroisoquinolin-3-yl]-2-hydroxyethyl]pyrimidine-4-carboxamide
PubChem CID130429496
Molecular FormulaC24H29N7O3
Molecular Weight463.54 g/mol
Exact Mass463.23
IUPAC Name6-[(1-acetylpiperidin-4-yl)amino]-N-[(2R)-2-[(3S)-7-cyano-1,2,3,4-tetrahydroisoquinolin-3-yl]-2-hydroxyethyl]pyrimidine-4-carboxamide
SMILESCC(=O)N1CCC(Nc2cc(C(=O)NC[C@@H](O)[C@@H]3Cc4ccc(C#N)cc4CN3)ncn2)CC1
InChIInChI=1S/C24H29N7O3/c1-15(32)31-6-4-19(5-7-31)30-23-10-21(28-14-29-23)24(34)27-13-22(33)20-9-17-3-2-16(11-25)8-18(17)12-26-20/h2-3,8,10,14,19-20,22,26,33H,4-7,9,12-13H2,1H3,(H,27,34)(H,28,29,30)/t20-,22+/m0/s1
InChIKeyJRDBXBHRQGVQTE-RBBKRZOGSA-N
XLogP0.58
TPSA143.27 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.54
LogP ≤ 50.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 6-[(1-acetylpiperidin-4-yl)amino]-N-[(2R)-2-[(3S)-7-cyano-1,2,3,4-tetrahydroisoquinolin-3-yl]-2-hydroxyethyl]pyrimidine-4-carboxamide with MolForge

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Related Compounds

6-[(1-acetylpiperidin-4-yl)amino]-N-[(2S)-3-chloro-2-hydroxypropyl]pyrimidine-4-carboxamide
CID 162458328
6-[(1-acetylpiperidin-4-yl)amino]-N-(3-chloro-2-hydroxypropyl)pyrimidine-4-carboxamide
CID 166672161
6-[(1-acetylpiperidin-4-yl)amino]-N-[2-amino-3-(1,3-dihydroisoindol-2-yl)propyl]pyrimidine-4-carboxamide
CID 123753840
6-[(1-acetylpiperidin-4-yl)amino]-N-[3-(1,3-dihydroisoindol-2-yl)-2-piperazin-1-ylpropyl]pyrimidine-4-carboxamide
CID 123956845
6-[(1-acetylpiperidin-4-yl)amino]-N-[(2S)-3-(1,1-dimethyl-3,4-dihydroisoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide
CID 118553858
6-[(1-acetylpiperidin-4-yl)amino]-N-[3-(3,4-dihydro-1H-2,7-naphthyridin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide
CID 118611143
6-[(1-acetylpiperidin-4-yl)amino]-N-[2-hydroxy-3-(5-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propyl]pyrimidine-4-carboxamide
CID 123608891
6-[(1-acetylpiperidin-4-yl)amino]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-pyrrolidin-1-ylpropyl]pyrimidine-4-carboxamide
CID 118552589
7-[(1-acetylpiperidin-4-yl)amino]-2-[(2S)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-3,4-dihydro-2,6-naphthyridin-1-one
CID 155298888
6-[(1-acetylpiperidin-4-yl)amino]-N-[2-hydroxy-3-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)propyl]pyrimidine-4-carboxamide
CID 118611204
6-(1-acetylpiperidin-4-yl)oxy-2-ethoxy-N-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]pyridine-3-carboxamide
CID 130406153
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(1-propanoylpiperidin-4-yl)amino]pyrimidine-4-carboxamide
CID 118553927

Frequently Asked Questions

What is the IUPAC name of 6-[(1-acetylpiperidin-4-yl)amino]-N-[(2R)-2-[(3S)-7-cyano-1,2,3,4-tetrahydroisoquinolin-3-yl]-2-hydroxyethyl]pyrimidine-4-carboxamide?
The IUPAC name of 6-[(1-acetylpiperidin-4-yl)amino]-N-[(2R)-2-[(3S)-7-cyano-1,2,3,4-tetrahydroisoquinolin-3-yl]-2-hydroxyethyl]pyrimidine-4-carboxamide (CID 130429496) is 6-[(1-acetylpiperidin-4-yl)amino]-N-[(2R)-2-[(3S)-7-cyano-1,2,3,4-tetrahydroisoquinolin-3-yl]-2-hydroxyethyl]pyrimidine-4-carboxamide.
What is the SMILES notation for 6-[(1-acetylpiperidin-4-yl)amino]-N-[(2R)-2-[(3S)-7-cyano-1,2,3,4-tetrahydroisoquinolin-3-yl]-2-hydroxyethyl]pyrimidine-4-carboxamide?
The canonical SMILES for 6-[(1-acetylpiperidin-4-yl)amino]-N-[(2R)-2-[(3S)-7-cyano-1,2,3,4-tetrahydroisoquinolin-3-yl]-2-hydroxyethyl]pyrimidine-4-carboxamide is CC(=O)N1CCC(Nc2cc(C(=O)NC[C@@H](O)[C@@H]3Cc4ccc(C#N)cc4CN3)ncn2)CC1.
What is the InChIKey of 6-[(1-acetylpiperidin-4-yl)amino]-N-[(2R)-2-[(3S)-7-cyano-1,2,3,4-tetrahydroisoquinolin-3-yl]-2-hydroxyethyl]pyrimidine-4-carboxamide?
The InChIKey is JRDBXBHRQGVQTE-RBBKRZOGSA-N. The full InChI is InChI=1S/C24H29N7O3/c1-15(32)31-6-4-19(5-7-31)30-23-10-21(28-14-29-23)24(34)27-13-22(33)20-9-17-3-2-16(11-25)8-18(17)12-26-20/h2-3,8,10,14,19-20,22,26,33H,4-7,9,12-13H2,1H3,(H,27,34)(H,28,29,30)/t20-,22+/m0/s1.
What are the key properties of 6-[(1-acetylpiperidin-4-yl)amino]-N-[(2R)-2-[(3S)-7-cyano-1,2,3,4-tetrahydroisoquinolin-3-yl]-2-hydroxyethyl]pyrimidine-4-carboxamide?
6-[(1-acetylpiperidin-4-yl)amino]-N-[(2R)-2-[(3S)-7-cyano-1,2,3,4-tetrahydroisoquinolin-3-yl]-2-hydroxyethyl]pyrimidine-4-carboxamide has a molecular weight of 463.54 g/mol, XLogP of 0.58, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1-acetylpiperidin-4-yl)amino]-N-[(2R)-2-[(3S)-7-cyano-1,2,3,4-tetrahydroisoquinolin-3-yl]-2-hydroxyethyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 130429496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).