6-[(1-acetylazetidin-3-yl)amino]-N-[(2S)-2-hydroxy-3-[6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-2-piperidin-1-ylpyrimidine-4-carboxamide

C32H42N8O5 — CID 162458116

IUPAC6-[(1-acetylazetidin-3-yl)amino]-N-[(2S)-2-hydroxy-3-[6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-2-piperidin-1-ylpyrimidine-4-carboxamide
SMILESCC(=O)N1CC(Nc2cc(C(=O)NC[C@H](O)CN3CCc4cc(OCc5ocnc5C)ccc4C3)nc(N3CCCCC3)n2)C1
InChIInChI=1S/C32H42N8O5/c1-21-29(45-20-34-21)19-44-27-7-6-24-15-38(11-8-23(24)12-27)18-26(42)14-33-31(43)28-13-30(35-25-16-40(17-25)22(2)41)37-32(36-28)39-9-4-3-5-10-39/h6-7,12-13,20,25-26,42H,3-5,8-11,14-19H2,1-2H3,(H,33,43)(H,35,36,37)/t26-/m0/s1
InChIKeyAUFOYZMRHGPORD-SANMLTNESA-N
MW618.74 g/mol
LogP2.13
Rot. Bonds11

About 6-[(1-acetylazetidin-3-yl)amino]-N-[(2S)-2-hydroxy-3-[6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-2-piperidin-1-ylpyrimidine-4-carboxamide

6-[(1-acetylazetidin-3-yl)amino]-N-[(2S)-2-hydroxy-3-[6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-2-piperidin-1-ylpyrimidine-4-carboxamide (PubChem CID 162458116) has the molecular formula C32H42N8O5 and a molecular weight of 618.74 g/mol. Its IUPAC name is 6-[(1-acetylazetidin-3-yl)amino]-N-[(2S)-2-hydroxy-3-[6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-2-piperidin-1-ylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-[(1-acetylazetidin-3-yl)amino]-N-[(2S)-2-hydroxy-3-[6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-2-piperidin-1-ylpyrimidine-4-carboxamide
PubChem CID162458116
Molecular FormulaC32H42N8O5
Molecular Weight618.74 g/mol
Exact Mass618.33
IUPAC Name6-[(1-acetylazetidin-3-yl)amino]-N-[(2S)-2-hydroxy-3-[6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-2-piperidin-1-ylpyrimidine-4-carboxamide
SMILESCC(=O)N1CC(Nc2cc(C(=O)NC[C@H](O)CN3CCc4cc(OCc5ocnc5C)ccc4C3)nc(N3CCCCC3)n2)C1
InChIInChI=1S/C32H42N8O5/c1-21-29(45-20-34-21)19-44-27-7-6-24-15-38(11-8-23(24)12-27)18-26(42)14-33-31(43)28-13-30(35-25-16-40(17-25)22(2)41)37-32(36-28)39-9-4-3-5-10-39/h6-7,12-13,20,25-26,42H,3-5,8-11,14-19H2,1-2H3,(H,33,43)(H,35,36,37)/t26-/m0/s1
InChIKeyAUFOYZMRHGPORD-SANMLTNESA-N
XLogP2.13
TPSA149.19 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.74
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 6-[(1-acetylazetidin-3-yl)amino]-N-[(2S)-2-hydroxy-3-[6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-2-piperidin-1-ylpyrimidine-4-carboxamide with MolForge

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Related Compounds

6-[(1-acetylazetidin-3-yl)amino]-N-[(2S)-2-hydroxy-3-[6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-2-propan-2-ylpyrimidine-4-carboxamide
CID 159874963
6-[(1-acetylazetidin-3-yl)amino]-2-tert-butyl-N-[2-hydroxy-3-[6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyrimidine-4-carboxamide
CID 166672289
2-[(1-acetylpiperidin-4-yl)amino]-N-[2-hydroxy-3-[6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-6-piperidin-1-ylpyridine-4-carboxamide
CID 166672403
tert-butyl (3S)-3-[(1R)-2-[[6-[(1-acetylazetidin-3-yl)amino]-2-pyrrolidin-1-ylpyrimidine-4-carbonyl]amino]-1-hydroxyethyl]-7-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 167362567
2-[(1-acetylpiperidin-4-yl)amino]-6-cyclohexyl-N-[(2S)-2-hydroxy-3-[6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyridine-4-carboxamide
CID 158413357
2-[(1-acetylazetidin-3-yl)amino]-N-[3-[7-fluoro-6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-6-piperidin-1-ylpyridine-4-carboxamide
CID 166672484
6-[(1-acetylazetidin-3-yl)amino]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-morpholin-4-ylpyrimidine-4-carboxamide
CID 118552536
6-[(1-acetylazetidin-3-yl)amino]-N-[2-hydroxy-3-[5-methyl-6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-2-propan-2-ylpyrimidine-4-carboxamide
CID 166672185
6-[(1-acetylazetidin-3-yl)amino]-N-[3-[1-cyclodecyl-2-[(4-methyl-1,3-oxazol-5-yl)methoxy]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-hydroxypropyl]-2-piperidin-1-ylpyrimidine-4-carboxamide
CID 166683565
6-[(1-acetyl-2-methylpiperidin-4-yl)amino]-N-[2-hydroxy-3-[6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyrimidine-4-carboxamide
CID 166672358
N-[(2S)-2-hydroxy-3-[6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-2-[4-(2-methylpropanoyl)piperazin-1-yl]-6-(oxetan-3-ylamino)pyrimidine-4-carboxamide
CID 161104996
N-[2-hydroxy-3-[6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-6-(oxetan-3-ylamino)-2-(4-propan-2-ylpiperazin-1-yl)pyrimidine-4-carboxamide
CID 162458140

Frequently Asked Questions

What is the IUPAC name of 6-[(1-acetylazetidin-3-yl)amino]-N-[(2S)-2-hydroxy-3-[6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-2-piperidin-1-ylpyrimidine-4-carboxamide?
The IUPAC name of 6-[(1-acetylazetidin-3-yl)amino]-N-[(2S)-2-hydroxy-3-[6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-2-piperidin-1-ylpyrimidine-4-carboxamide (CID 162458116) is 6-[(1-acetylazetidin-3-yl)amino]-N-[(2S)-2-hydroxy-3-[6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-2-piperidin-1-ylpyrimidine-4-carboxamide.
What is the SMILES notation for 6-[(1-acetylazetidin-3-yl)amino]-N-[(2S)-2-hydroxy-3-[6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-2-piperidin-1-ylpyrimidine-4-carboxamide?
The canonical SMILES for 6-[(1-acetylazetidin-3-yl)amino]-N-[(2S)-2-hydroxy-3-[6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-2-piperidin-1-ylpyrimidine-4-carboxamide is CC(=O)N1CC(Nc2cc(C(=O)NC[C@H](O)CN3CCc4cc(OCc5ocnc5C)ccc4C3)nc(N3CCCCC3)n2)C1.
What is the InChIKey of 6-[(1-acetylazetidin-3-yl)amino]-N-[(2S)-2-hydroxy-3-[6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-2-piperidin-1-ylpyrimidine-4-carboxamide?
The InChIKey is AUFOYZMRHGPORD-SANMLTNESA-N. The full InChI is InChI=1S/C32H42N8O5/c1-21-29(45-20-34-21)19-44-27-7-6-24-15-38(11-8-23(24)12-27)18-26(42)14-33-31(43)28-13-30(35-25-16-40(17-25)22(2)41)37-32(36-28)39-9-4-3-5-10-39/h6-7,12-13,20,25-26,42H,3-5,8-11,14-19H2,1-2H3,(H,33,43)(H,35,36,37)/t26-/m0/s1.
What are the key properties of 6-[(1-acetylazetidin-3-yl)amino]-N-[(2S)-2-hydroxy-3-[6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-2-piperidin-1-ylpyrimidine-4-carboxamide?
6-[(1-acetylazetidin-3-yl)amino]-N-[(2S)-2-hydroxy-3-[6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-2-piperidin-1-ylpyrimidine-4-carboxamide has a molecular weight of 618.74 g/mol, XLogP of 2.13, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1-acetylazetidin-3-yl)amino]-N-[(2S)-2-hydroxy-3-[6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-2-piperidin-1-ylpyrimidine-4-carboxamide is sourced from PubChem (CID 162458116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).