6-[(1-acetylpiperidin-4-yl)amino]-N-[(2S)-2-hydroxy-3-(6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propyl]pyrimidine-4-carboxamide

C25H34N6O3 — CID 118553907

IUPAC6-[(1-acetylpiperidin-4-yl)amino]-N-[(2S)-2-hydroxy-3-(6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propyl]pyrimidine-4-carboxamide
SMILESCC(=O)N1CCC(Nc2cc(C(=O)NC[C@H](O)CN3CCc4cc(C)ccc4C3)ncn2)CC1
InChIInChI=1S/C25H34N6O3/c1-17-3-4-20-14-30(8-5-19(20)11-17)15-22(33)13-26-25(34)23-12-24(28-16-27-23)29-21-6-9-31(10-7-21)18(2)32/h3-4,11-12,16,21-22,33H,5-10,13-15H2,1-2H3,(H,26,34)(H,27,28,29)/t22-/m0/s1
InChIKeyBEIQOHJGHALQKS-QFIPXVFZSA-N
MW466.59 g/mol
LogP1.36
Rot. Bonds7

About 6-[(1-acetylpiperidin-4-yl)amino]-N-[(2S)-2-hydroxy-3-(6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propyl]pyrimidine-4-carboxamide

6-[(1-acetylpiperidin-4-yl)amino]-N-[(2S)-2-hydroxy-3-(6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propyl]pyrimidine-4-carboxamide (PubChem CID 118553907) has the molecular formula C25H34N6O3 and a molecular weight of 466.59 g/mol. Its IUPAC name is 6-[(1-acetylpiperidin-4-yl)amino]-N-[(2S)-2-hydroxy-3-(6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propyl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-[(1-acetylpiperidin-4-yl)amino]-N-[(2S)-2-hydroxy-3-(6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propyl]pyrimidine-4-carboxamide
PubChem CID118553907
Molecular FormulaC25H34N6O3
Molecular Weight466.59 g/mol
Exact Mass466.27
IUPAC Name6-[(1-acetylpiperidin-4-yl)amino]-N-[(2S)-2-hydroxy-3-(6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propyl]pyrimidine-4-carboxamide
SMILESCC(=O)N1CCC(Nc2cc(C(=O)NC[C@H](O)CN3CCc4cc(C)ccc4C3)ncn2)CC1
InChIInChI=1S/C25H34N6O3/c1-17-3-4-20-14-30(8-5-19(20)11-17)15-22(33)13-26-25(34)23-12-24(28-16-27-23)29-21-6-9-31(10-7-21)18(2)32/h3-4,11-12,16,21-22,33H,5-10,13-15H2,1-2H3,(H,26,34)(H,27,28,29)/t22-/m0/s1
InChIKeyBEIQOHJGHALQKS-QFIPXVFZSA-N
XLogP1.36
TPSA110.69 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.59
LogP ≤ 51.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[(1-acetylpiperidin-4-yl)amino]-N-[(2S)-2-hydroxy-3-(6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propyl]pyrimidine-4-carboxamide?
The IUPAC name of 6-[(1-acetylpiperidin-4-yl)amino]-N-[(2S)-2-hydroxy-3-(6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propyl]pyrimidine-4-carboxamide (CID 118553907) is 6-[(1-acetylpiperidin-4-yl)amino]-N-[(2S)-2-hydroxy-3-(6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propyl]pyrimidine-4-carboxamide.
What is the SMILES notation for 6-[(1-acetylpiperidin-4-yl)amino]-N-[(2S)-2-hydroxy-3-(6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propyl]pyrimidine-4-carboxamide?
The canonical SMILES for 6-[(1-acetylpiperidin-4-yl)amino]-N-[(2S)-2-hydroxy-3-(6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propyl]pyrimidine-4-carboxamide is CC(=O)N1CCC(Nc2cc(C(=O)NC[C@H](O)CN3CCc4cc(C)ccc4C3)ncn2)CC1.
What is the InChIKey of 6-[(1-acetylpiperidin-4-yl)amino]-N-[(2S)-2-hydroxy-3-(6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propyl]pyrimidine-4-carboxamide?
The InChIKey is BEIQOHJGHALQKS-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H34N6O3/c1-17-3-4-20-14-30(8-5-19(20)11-17)15-22(33)13-26-25(34)23-12-24(28-16-27-23)29-21-6-9-31(10-7-21)18(2)32/h3-4,11-12,16,21-22,33H,5-10,13-15H2,1-2H3,(H,26,34)(H,27,28,29)/t22-/m0/s1.
What are the key properties of 6-[(1-acetylpiperidin-4-yl)amino]-N-[(2S)-2-hydroxy-3-(6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propyl]pyrimidine-4-carboxamide?
6-[(1-acetylpiperidin-4-yl)amino]-N-[(2S)-2-hydroxy-3-(6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propyl]pyrimidine-4-carboxamide has a molecular weight of 466.59 g/mol, XLogP of 1.36, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1-acetylpiperidin-4-yl)amino]-N-[(2S)-2-hydroxy-3-(6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 118553907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).