N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(3-morpholin-4-ylcyclobutyl)amino]pyrimidine-4-carboxamide

C25H34N6O3 — CID 118553894

IUPACN-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(3-morpholin-4-ylcyclobutyl)amino]pyrimidine-4-carboxamide
SMILESO=C(NC[C@H](O)CN1CCc2ccccc2C1)c1cc(NC2CC(N3CCOCC3)C2)ncn1
InChIInChI=1S/C25H34N6O3/c32-22(16-30-6-5-18-3-1-2-4-19(18)15-30)14-26-25(33)23-13-24(28-17-27-23)29-20-11-21(12-20)31-7-9-34-10-8-31/h1-4,13,17,20-22,32H,5-12,14-16H2,(H,26,33)(H,27,28,29)/t20?,21?,22-/m0/s1
InChIKeyVWIOQMAUGGYOSK-HRTMPFAESA-N
MW466.59 g/mol
LogP0.90
Rot. Bonds8

About N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(3-morpholin-4-ylcyclobutyl)amino]pyrimidine-4-carboxamide

N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(3-morpholin-4-ylcyclobutyl)amino]pyrimidine-4-carboxamide (PubChem CID 118553894) has the molecular formula C25H34N6O3 and a molecular weight of 466.59 g/mol. Its IUPAC name is N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(3-morpholin-4-ylcyclobutyl)amino]pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(3-morpholin-4-ylcyclobutyl)amino]pyrimidine-4-carboxamide
PubChem CID118553894
Molecular FormulaC25H34N6O3
Molecular Weight466.59 g/mol
Exact Mass466.27
IUPAC NameN-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(3-morpholin-4-ylcyclobutyl)amino]pyrimidine-4-carboxamide
SMILESO=C(NC[C@H](O)CN1CCc2ccccc2C1)c1cc(NC2CC(N3CCOCC3)C2)ncn1
InChIInChI=1S/C25H34N6O3/c32-22(16-30-6-5-18-3-1-2-4-19(18)15-30)14-26-25(33)23-13-24(28-17-27-23)29-20-11-21(12-20)31-7-9-34-10-8-31/h1-4,13,17,20-22,32H,5-12,14-16H2,(H,26,33)(H,27,28,29)/t20?,21?,22-/m0/s1
InChIKeyVWIOQMAUGGYOSK-HRTMPFAESA-N
XLogP0.90
TPSA102.85 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.59
LogP ≤ 50.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(3-morpholin-4-ylcyclobutyl)amino]pyrimidine-4-carboxamide?
The IUPAC name of N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(3-morpholin-4-ylcyclobutyl)amino]pyrimidine-4-carboxamide (CID 118553894) is N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(3-morpholin-4-ylcyclobutyl)amino]pyrimidine-4-carboxamide.
What is the SMILES notation for N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(3-morpholin-4-ylcyclobutyl)amino]pyrimidine-4-carboxamide?
The canonical SMILES for N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(3-morpholin-4-ylcyclobutyl)amino]pyrimidine-4-carboxamide is O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1cc(NC2CC(N3CCOCC3)C2)ncn1.
What is the InChIKey of N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(3-morpholin-4-ylcyclobutyl)amino]pyrimidine-4-carboxamide?
The InChIKey is VWIOQMAUGGYOSK-HRTMPFAESA-N. The full InChI is InChI=1S/C25H34N6O3/c32-22(16-30-6-5-18-3-1-2-4-19(18)15-30)14-26-25(33)23-13-24(28-17-27-23)29-20-11-21(12-20)31-7-9-34-10-8-31/h1-4,13,17,20-22,32H,5-12,14-16H2,(H,26,33)(H,27,28,29)/t20?,21?,22-/m0/s1.
What are the key properties of N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(3-morpholin-4-ylcyclobutyl)amino]pyrimidine-4-carboxamide?
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(3-morpholin-4-ylcyclobutyl)amino]pyrimidine-4-carboxamide has a molecular weight of 466.59 g/mol, XLogP of 0.90, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(3-morpholin-4-ylcyclobutyl)amino]pyrimidine-4-carboxamide is sourced from PubChem (CID 118553894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).