(4S)-1-[6-[[1-(cyclobutanecarbonyl)azetidin-3-yl]amino]pyrimidin-4-yl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one

C26H33N5O3 — CID 160520928

IUPAC(4S)-1-[6-[[1-(cyclobutanecarbonyl)azetidin-3-yl]amino]pyrimidin-4-yl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one
SMILESO=C(CC[C@H](O)CN1CCc2ccccc2C1)c1cc(NC2CN(C(=O)C3CCC3)C2)ncn1
InChIInChI=1S/C26H33N5O3/c32-22(16-30-11-10-18-4-1-2-5-20(18)13-30)8-9-24(33)23-12-25(28-17-27-23)29-21-14-31(15-21)26(34)19-6-3-7-19/h1-2,4-5,12,17,19,21-22,32H,3,6-11,13-16H2,(H,27,28,29)/t22-/m0/s1
InChIKeyQUGGXKMJTLCIDH-QFIPXVFZSA-N
MW463.58 g/mol
LogP2.28
Rot. Bonds9

About (4S)-1-[6-[[1-(cyclobutanecarbonyl)azetidin-3-yl]amino]pyrimidin-4-yl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one

(4S)-1-[6-[[1-(cyclobutanecarbonyl)azetidin-3-yl]amino]pyrimidin-4-yl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one (PubChem CID 160520928) has the molecular formula C26H33N5O3 and a molecular weight of 463.58 g/mol. Its IUPAC name is (4S)-1-[6-[[1-(cyclobutanecarbonyl)azetidin-3-yl]amino]pyrimidin-4-yl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one.

Molecular Properties

Compound Name(4S)-1-[6-[[1-(cyclobutanecarbonyl)azetidin-3-yl]amino]pyrimidin-4-yl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one
PubChem CID160520928
Molecular FormulaC26H33N5O3
Molecular Weight463.58 g/mol
Exact Mass463.26
IUPAC Name(4S)-1-[6-[[1-(cyclobutanecarbonyl)azetidin-3-yl]amino]pyrimidin-4-yl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one
SMILESO=C(CC[C@H](O)CN1CCc2ccccc2C1)c1cc(NC2CN(C(=O)C3CCC3)C2)ncn1
InChIInChI=1S/C26H33N5O3/c32-22(16-30-11-10-18-4-1-2-5-20(18)13-30)8-9-24(33)23-12-25(28-17-27-23)29-21-14-31(15-21)26(34)19-6-3-7-19/h1-2,4-5,12,17,19,21-22,32H,3,6-11,13-16H2,(H,27,28,29)/t22-/m0/s1
InChIKeyQUGGXKMJTLCIDH-QFIPXVFZSA-N
XLogP2.28
TPSA98.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.58
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (4S)-1-[6-[[1-(cyclobutanecarbonyl)azetidin-3-yl]amino]pyrimidin-4-yl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one with MolForge

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Related Compounds

6-(cyclobutylamino)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide;methane
CID 161342900
6-[[3-(azetidine-1-carbonyl)cyclobutyl]amino]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide
CID 118553988
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[4-(morpholine-4-carbonyl)cyclohexyl]amino]pyrimidine-4-carboxamide
CID 123488188
6-(cyclohexylamino)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide
CID 139296800
(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
(6S)-7-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methyl-1-[6-[[3-(1-piperidin-1-ylethenyl)cyclobutyl]amino]pyrimidin-4-yl]heptan-1-one
CID 170058247
6-[[1-(2-cyclopropyl-2-hydroxyiminoacetyl)pyrrolidin-3-yl]amino]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide
CID 175380536
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[4-(methylamino)cyclohexyl]amino]pyrimidine-4-carboxamide
CID 123198420
2-[[1-(cyclobutanecarbonyl)piperidin-4-yl]amino]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-4-carboxamide
CID 123405582
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(piperidin-4-ylamino)pyrimidine-4-carboxamide
CID 123775073
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-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-N-methylpyrimidine-4-carboxamide
CID 130214978

Frequently Asked Questions

What is the IUPAC name of (4S)-1-[6-[[1-(cyclobutanecarbonyl)azetidin-3-yl]amino]pyrimidin-4-yl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one?
The IUPAC name of (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) is (4S)-1-[6-[[1-(cyclobutanecarbonyl)azetidin-3-yl]amino]pyrimidin-4-yl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one.
What is the SMILES notation for (4S)-1-[6-[[1-(cyclobutanecarbonyl)azetidin-3-yl]amino]pyrimidin-4-yl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one?
The canonical SMILES for (4S)-1-[6-[[1-(cyclobutanecarbonyl)azetidin-3-yl]amino]pyrimidin-4-yl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one is O=C(CC[C@H](O)CN1CCc2ccccc2C1)c1cc(NC2CN(C(=O)C3CCC3)C2)ncn1.
What is the InChIKey of (4S)-1-[6-[[1-(cyclobutanecarbonyl)azetidin-3-yl]amino]pyrimidin-4-yl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one?
The InChIKey is QUGGXKMJTLCIDH-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H33N5O3/c32-22(16-30-11-10-18-4-1-2-5-20(18)13-30)8-9-24(33)23-12-25(28-17-27-23)29-21-14-31(15-21)26(34)19-6-3-7-19/h1-2,4-5,12,17,19,21-22,32H,3,6-11,13-16H2,(H,27,28,29)/t22-/m0/s1.
What are the key properties of (4S)-1-[6-[[1-(cyclobutanecarbonyl)azetidin-3-yl]amino]pyrimidin-4-yl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one?
(4S)-1-[6-[[1-(cyclobutanecarbonyl)azetidin-3-yl]amino]pyrimidin-4-yl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one has a molecular weight of 463.58 g/mol, XLogP of 2.28, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-[6-[[1-(cyclobutanecarbonyl)azetidin-3-yl]amino]pyrimidin-4-yl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one is sourced from PubChem (CID 160520928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).