6-(azetidin-3-ylamino)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-morpholin-4-ylpyrimidine-4-carboxamide

C24H33N7O3 — CID 118552538

IUPAC6-(azetidin-3-ylamino)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-morpholin-4-ylpyrimidine-4-carboxamide
SMILESO=C(NC[C@H](O)CN1CCc2ccccc2C1)c1cc(NC2CNC2)nc(N2CCOCC2)n1
InChIInChI=1S/C24H33N7O3/c32-20(16-30-6-5-17-3-1-2-4-18(17)15-30)14-26-23(33)21-11-22(27-19-12-25-13-19)29-24(28-21)31-7-9-34-10-8-31/h1-4,11,19-20,25,32H,5-10,12-16H2,(H,26,33)(H,27,28,29)/t20-/m0/s1
InChIKeyZQWBTZYDRMPUAZ-FQEVSTJZSA-N
MW467.57 g/mol
LogP-0.15
Rot. Bonds8

About 6-(azetidin-3-ylamino)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-morpholin-4-ylpyrimidine-4-carboxamide

6-(azetidin-3-ylamino)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-morpholin-4-ylpyrimidine-4-carboxamide (PubChem CID 118552538) has the molecular formula C24H33N7O3 and a molecular weight of 467.57 g/mol. Its IUPAC name is 6-(azetidin-3-ylamino)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-morpholin-4-ylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-(azetidin-3-ylamino)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-morpholin-4-ylpyrimidine-4-carboxamide
PubChem CID118552538
Molecular FormulaC24H33N7O3
Molecular Weight467.57 g/mol
Exact Mass467.26
IUPAC Name6-(azetidin-3-ylamino)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-morpholin-4-ylpyrimidine-4-carboxamide
SMILESO=C(NC[C@H](O)CN1CCc2ccccc2C1)c1cc(NC2CNC2)nc(N2CCOCC2)n1
InChIInChI=1S/C24H33N7O3/c32-20(16-30-6-5-17-3-1-2-4-18(17)15-30)14-26-23(33)21-11-22(27-19-12-25-13-19)29-24(28-21)31-7-9-34-10-8-31/h1-4,11,19-20,25,32H,5-10,12-16H2,(H,26,33)(H,27,28,29)/t20-/m0/s1
InChIKeyZQWBTZYDRMPUAZ-FQEVSTJZSA-N
XLogP-0.15
TPSA114.88 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.57
LogP ≤ 5-0.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 6-(azetidin-3-ylamino)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-morpholin-4-ylpyrimidine-4-carboxamide with MolForge

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Related Compounds

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-(azetidin-3-ylamino)-2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide
CID 118552557
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(1-methylazetidin-3-yl)amino]-2-(4-methylpiperazin-1-yl)pyrimidine-4-carboxamide
CID 139296897
2-(4-tert-butylpiperazin-1-yl)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(oxetan-3-ylamino)pyrimidine-4-carboxamide
CID 123458934
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(oxetan-3-ylamino)pyrimidine-4-carboxamide
CID 90241674
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[4-(morpholine-4-carbonyl)cyclohexyl]amino]pyrimidine-4-carboxamide
CID 123488188
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(piperidin-4-ylamino)pyrimidine-4-carboxamide
CID 123775073
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(2-oxaspiro[3.3]heptan-6-ylamino)pyrimidine-4-carboxamide
CID 139297189
6-(cyclobutylamino)-N-[2-hydroxy-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propyl]-2-(4-methylpiperazin-1-yl)pyrimidine-4-carboxamide
CID 135331056
2-(azetidin-3-ylamino)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-methylpyridine-4-carboxamide
CID 139296854
6-(cyclobutylamino)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide;methane
CID 161342900
6-(cyclohexylamino)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide
CID 139296800

Frequently Asked Questions

What is the IUPAC name of 6-(azetidin-3-ylamino)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-morpholin-4-ylpyrimidine-4-carboxamide?
The IUPAC name of 6-(azetidin-3-ylamino)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-morpholin-4-ylpyrimidine-4-carboxamide (CID 118552538) is 6-(azetidin-3-ylamino)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-morpholin-4-ylpyrimidine-4-carboxamide.
What is the SMILES notation for 6-(azetidin-3-ylamino)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-morpholin-4-ylpyrimidine-4-carboxamide?
The canonical SMILES for 6-(azetidin-3-ylamino)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-morpholin-4-ylpyrimidine-4-carboxamide is O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1cc(NC2CNC2)nc(N2CCOCC2)n1.
What is the InChIKey of 6-(azetidin-3-ylamino)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-morpholin-4-ylpyrimidine-4-carboxamide?
The InChIKey is ZQWBTZYDRMPUAZ-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H33N7O3/c32-20(16-30-6-5-17-3-1-2-4-18(17)15-30)14-26-23(33)21-11-22(27-19-12-25-13-19)29-24(28-21)31-7-9-34-10-8-31/h1-4,11,19-20,25,32H,5-10,12-16H2,(H,26,33)(H,27,28,29)/t20-/m0/s1.
What are the key properties of 6-(azetidin-3-ylamino)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-morpholin-4-ylpyrimidine-4-carboxamide?
6-(azetidin-3-ylamino)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-morpholin-4-ylpyrimidine-4-carboxamide has a molecular weight of 467.57 g/mol, XLogP of -0.15, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(azetidin-3-ylamino)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-morpholin-4-ylpyrimidine-4-carboxamide is sourced from PubChem (CID 118552538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).