(4S)-1-[6-[(1-acetylpiperidin-4-yl)amino]pyrimidin-4-yl]-4-hydroxy-5-spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-ylpentan-1-one

C27H35N5O3 — CID 161377298

IUPAC(4S)-1-[6-[(1-acetylpiperidin-4-yl)amino]pyrimidin-4-yl]-4-hydroxy-5-spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-ylpentan-1-one
SMILESCC(=O)N1CCC(Nc2cc(C(=O)CC[C@H](O)CN3Cc4ccccc4C4(CC4)C3)ncn2)CC1
InChIInChI=1S/C27H35N5O3/c1-19(33)32-12-8-21(9-13-32)30-26-14-24(28-18-29-26)25(35)7-6-22(34)16-31-15-20-4-2-3-5-23(20)27(17-31)10-11-27/h2-5,14,18,21-22,34H,6-13,15-17H2,1H3,(H,28,29,30)/t22-/m0/s1
InChIKeyVRFWQVNLOCLDRY-QFIPXVFZSA-N
MW477.61 g/mol
LogP2.77
Rot. Bonds8

About (4S)-1-[6-[(1-acetylpiperidin-4-yl)amino]pyrimidin-4-yl]-4-hydroxy-5-spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-ylpentan-1-one

(4S)-1-[6-[(1-acetylpiperidin-4-yl)amino]pyrimidin-4-yl]-4-hydroxy-5-spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-ylpentan-1-one (PubChem CID 161377298) has the molecular formula C27H35N5O3 and a molecular weight of 477.61 g/mol. Its IUPAC name is (4S)-1-[6-[(1-acetylpiperidin-4-yl)amino]pyrimidin-4-yl]-4-hydroxy-5-spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-ylpentan-1-one.

Molecular Properties

Compound Name(4S)-1-[6-[(1-acetylpiperidin-4-yl)amino]pyrimidin-4-yl]-4-hydroxy-5-spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-ylpentan-1-one
PubChem CID161377298
Molecular FormulaC27H35N5O3
Molecular Weight477.61 g/mol
Exact Mass477.27
IUPAC Name(4S)-1-[6-[(1-acetylpiperidin-4-yl)amino]pyrimidin-4-yl]-4-hydroxy-5-spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-ylpentan-1-one
SMILESCC(=O)N1CCC(Nc2cc(C(=O)CC[C@H](O)CN3Cc4ccccc4C4(CC4)C3)ncn2)CC1
InChIInChI=1S/C27H35N5O3/c1-19(33)32-12-8-21(9-13-32)30-26-14-24(28-18-29-26)25(35)7-6-22(34)16-31-15-20-4-2-3-5-23(20)27(17-31)10-11-27/h2-5,14,18,21-22,34H,6-13,15-17H2,1H3,(H,28,29,30)/t22-/m0/s1
InChIKeyVRFWQVNLOCLDRY-QFIPXVFZSA-N
XLogP2.77
TPSA98.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.61
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (4S)-1-[6-[(1-acetylpiperidin-4-yl)amino]pyrimidin-4-yl]-4-hydroxy-5-spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-ylpentan-1-one with MolForge

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Related Compounds

(4S)-1-[6-[[1-(cyclobutanecarbonyl)azetidin-3-yl]amino]pyrimidin-4-yl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one
CID 160520928
6-[(1-acetylpiperidin-4-yl)amino]-N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-N-methylpyrimidine-4-carboxamide
CID 130214978
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-[2-amino-3-(1,3-dihydroisoindol-2-yl)propyl]pyrimidine-4-carboxamide
CID 123753840
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
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(1-propanoylpiperidin-4-yl)amino]pyrimidine-4-carboxamide
CID 118553927
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-[(4-acetamidocyclohexyl)amino]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide
CID 118553957
6-[(1-acetylpiperidin-4-yl)amino]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-pyrrolidin-1-ylpropyl]pyrimidine-4-carboxamide
CID 118552589
2-[(1-acetylpiperidin-4-yl)amino]-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxybutyl]pyridine-4-carboxamide
CID 118934914
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[1-(3-methylbutanoyl)piperidin-4-yl]amino]pyrimidine-4-carboxamide
CID 118553956
(4S)-4-hydroxy-5-[5-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-1-[6-[[1-(2-methylpropanoyl)piperidin-4-yl]amino]pyrimidin-4-yl]pentan-1-one;sulfane
CID 159354540

Frequently Asked Questions

What is the IUPAC name of (4S)-1-[6-[(1-acetylpiperidin-4-yl)amino]pyrimidin-4-yl]-4-hydroxy-5-spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-ylpentan-1-one?
The IUPAC name of (4S)-1-[6-[(1-acetylpiperidin-4-yl)amino]pyrimidin-4-yl]-4-hydroxy-5-spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-ylpentan-1-one (CID 161377298) is (4S)-1-[6-[(1-acetylpiperidin-4-yl)amino]pyrimidin-4-yl]-4-hydroxy-5-spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-ylpentan-1-one.
What is the SMILES notation for (4S)-1-[6-[(1-acetylpiperidin-4-yl)amino]pyrimidin-4-yl]-4-hydroxy-5-spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-ylpentan-1-one?
The canonical SMILES for (4S)-1-[6-[(1-acetylpiperidin-4-yl)amino]pyrimidin-4-yl]-4-hydroxy-5-spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-ylpentan-1-one is CC(=O)N1CCC(Nc2cc(C(=O)CC[C@H](O)CN3Cc4ccccc4C4(CC4)C3)ncn2)CC1.
What is the InChIKey of (4S)-1-[6-[(1-acetylpiperidin-4-yl)amino]pyrimidin-4-yl]-4-hydroxy-5-spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-ylpentan-1-one?
The InChIKey is VRFWQVNLOCLDRY-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H35N5O3/c1-19(33)32-12-8-21(9-13-32)30-26-14-24(28-18-29-26)25(35)7-6-22(34)16-31-15-20-4-2-3-5-23(20)27(17-31)10-11-27/h2-5,14,18,21-22,34H,6-13,15-17H2,1H3,(H,28,29,30)/t22-/m0/s1.
What are the key properties of (4S)-1-[6-[(1-acetylpiperidin-4-yl)amino]pyrimidin-4-yl]-4-hydroxy-5-spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-ylpentan-1-one?
(4S)-1-[6-[(1-acetylpiperidin-4-yl)amino]pyrimidin-4-yl]-4-hydroxy-5-spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-ylpentan-1-one has a molecular weight of 477.61 g/mol, XLogP of 2.77, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-[6-[(1-acetylpiperidin-4-yl)amino]pyrimidin-4-yl]-4-hydroxy-5-spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-ylpentan-1-one is sourced from PubChem (CID 161377298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).