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

C26H38N8O2 — CID 139296897

IUPACN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(1-methylazetidin-3-yl)amino]-2-(4-methylpiperazin-1-yl)pyrimidine-4-carboxamide
SMILESCN1CCN(c2nc(NC3CN(C)C3)cc(C(=O)NCC(O)CN3CCc4ccccc4C3)n2)CC1
InChIInChI=1S/C26H38N8O2/c1-31-9-11-34(12-10-31)26-29-23(13-24(30-26)28-21-16-32(2)17-21)25(36)27-14-22(35)18-33-8-7-19-5-3-4-6-20(19)15-33/h3-6,13,21-22,35H,7-12,14-18H2,1-2H3,(H,27,36)(H,28,29,30)
InChIKeyPDQSLQQNXCRGEC-UHFFFAOYSA-N
MW494.64 g/mol
LogP0.10
Rot. Bonds8

About 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

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 (PubChem CID 139296897) has the molecular formula C26H38N8O2 and a molecular weight of 494.64 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(1-methylazetidin-3-yl)amino]-2-(4-methylpiperazin-1-yl)pyrimidine-4-carboxamide
PubChem CID139296897
Molecular FormulaC26H38N8O2
Molecular Weight494.64 g/mol
Exact Mass494.31
IUPAC NameN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(1-methylazetidin-3-yl)amino]-2-(4-methylpiperazin-1-yl)pyrimidine-4-carboxamide
SMILESCN1CCN(c2nc(NC3CN(C)C3)cc(C(=O)NCC(O)CN3CCc4ccccc4C3)n2)CC1
InChIInChI=1S/C26H38N8O2/c1-31-9-11-34(12-10-31)26-29-23(13-24(30-26)28-21-16-32(2)17-21)25(36)27-14-22(35)18-33-8-7-19-5-3-4-6-20(19)15-33/h3-6,13,21-22,35H,7-12,14-18H2,1-2H3,(H,27,36)(H,28,29,30)
InChIKeyPDQSLQQNXCRGEC-UHFFFAOYSA-N
XLogP0.10
TPSA100.10 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.64
LogP ≤ 50.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 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 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)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-morpholin-4-ylpyrimidine-4-carboxamide
CID 118552538
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
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
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
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[1-(2-methylsulfinylethyl)azetidin-3-yl]amino]pyrimidine-4-carboxamide
CID 139297266
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[4-(methylamino)cyclohexyl]amino]pyrimidine-4-carboxamide
CID 123198420
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-[[1-(2-methylsulfanylethyl)piperidin-4-yl]amino]pyrimidine-4-carboxamide
CID 123179103
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-[(3-hydroxycyclobutyl)amino]pyrimidine-4-carboxamide
CID 123172921

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1CCN(c2nc(NC3CN(C)C3)cc(C(=O)NCC(O)CN3CCc4ccccc4C3)n2)CC1.
What is the InChIKey of 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?
The InChIKey is PDQSLQQNXCRGEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N8O2/c1-31-9-11-34(12-10-31)26-29-23(13-24(30-26)28-21-16-32(2)17-21)25(36)27-14-22(35)18-33-8-7-19-5-3-4-6-20(19)15-33/h3-6,13,21-22,35H,7-12,14-18H2,1-2H3,(H,27,36)(H,28,29,30).
What are the key properties of 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?
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 has a molecular weight of 494.64 g/mol, XLogP of 0.10, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 139296897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).