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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

Data last refreshed: (MolForge compound catalog, from PubChem)

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

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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).

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