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

C25H32N6O3 — CID 118553988

IUPAC6-[[3-(azetidine-1-carbonyl)cyclobutyl]amino]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide
SMILESO=C(NC[C@H](O)CN1CCc2ccccc2C1)c1cc(NC2CC(C(=O)N3CCC3)C2)ncn1
InChIInChI=1S/C25H32N6O3/c32-21(15-30-9-6-17-4-1-2-5-18(17)14-30)13-26-24(33)22-12-23(28-16-27-22)29-20-10-19(11-20)25(34)31-7-3-8-31/h1-2,4-5,12,16,19-21,32H,3,6-11,13-15H2,(H,26,33)(H,27,28,29)/t19?,20?,21-/m0/s1
InChIKeyKLNXWEWAQRAYPA-CBNMVNINSA-N
MW464.57 g/mol
LogP1.05
Rot. Bonds8

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

6-[[3-(azetidine-1-carbonyl)cyclobutyl]amino]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide (PubChem CID 118553988) has the molecular formula C25H32N6O3 and a molecular weight of 464.57 g/mol. Its IUPAC name is 6-[[3-(azetidine-1-carbonyl)cyclobutyl]amino]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-[[3-(azetidine-1-carbonyl)cyclobutyl]amino]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide
PubChem CID118553988
Molecular FormulaC25H32N6O3
Molecular Weight464.57 g/mol
Exact Mass464.25
IUPAC Name6-[[3-(azetidine-1-carbonyl)cyclobutyl]amino]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide
SMILESO=C(NC[C@H](O)CN1CCc2ccccc2C1)c1cc(NC2CC(C(=O)N3CCC3)C2)ncn1
InChIInChI=1S/C25H32N6O3/c32-21(15-30-9-6-17-4-1-2-5-18(17)14-30)13-26-24(33)22-12-23(28-16-27-22)29-20-10-19(11-20)25(34)31-7-3-8-31/h1-2,4-5,12,16,19-21,32H,3,6-11,13-15H2,(H,26,33)(H,27,28,29)/t19?,20?,21-/m0/s1
InChIKeyKLNXWEWAQRAYPA-CBNMVNINSA-N
XLogP1.05
TPSA110.69 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.57
LogP ≤ 51.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(3-hydroxycyclobutyl)amino]pyrimidine-4-carboxamide
CID 123172921
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[3-(methylcarbamoyl)cyclobutyl]amino]pyrimidine-4-carboxamide
CID 123256687
6-(cyclohexylamino)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide
CID 139296800
6-(cyclobutylamino)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide;methane
CID 161342900
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-(oxetan-3-ylamino)pyrimidine-4-carboxamide
CID 90241674
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[4-(methylamino)cyclohexyl]amino]pyrimidine-4-carboxamide
CID 123198420
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-[(4-acetamidocyclohexyl)amino]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide
CID 118553957
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(4-methoxycyclohexyl)amino]pyrimidine-4-carboxamide
CID 123175751
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(2-oxaspiro[3.3]heptan-6-ylamino)pyrimidine-4-carboxamide
CID 139297189

Frequently Asked Questions

What is the IUPAC name of 6-[[3-(azetidine-1-carbonyl)cyclobutyl]amino]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide?
The IUPAC name of 6-[[3-(azetidine-1-carbonyl)cyclobutyl]amino]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide (CID 118553988) is 6-[[3-(azetidine-1-carbonyl)cyclobutyl]amino]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide.
What is the SMILES notation for 6-[[3-(azetidine-1-carbonyl)cyclobutyl]amino]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide?
The canonical SMILES for 6-[[3-(azetidine-1-carbonyl)cyclobutyl]amino]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide is O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1cc(NC2CC(C(=O)N3CCC3)C2)ncn1.
What is the InChIKey of 6-[[3-(azetidine-1-carbonyl)cyclobutyl]amino]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide?
The InChIKey is KLNXWEWAQRAYPA-CBNMVNINSA-N. The full InChI is InChI=1S/C25H32N6O3/c32-21(15-30-9-6-17-4-1-2-5-18(17)14-30)13-26-24(33)22-12-23(28-16-27-22)29-20-10-19(11-20)25(34)31-7-3-8-31/h1-2,4-5,12,16,19-21,32H,3,6-11,13-15H2,(H,26,33)(H,27,28,29)/t19?,20?,21-/m0/s1.
What are the key properties of 6-[[3-(azetidine-1-carbonyl)cyclobutyl]amino]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide?
6-[[3-(azetidine-1-carbonyl)cyclobutyl]amino]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide has a molecular weight of 464.57 g/mol, XLogP of 1.05, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[3-(azetidine-1-carbonyl)cyclobutyl]amino]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 118553988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).