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

C27H38N6O3 — CID 118553956

IUPACN-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[1-(3-methylbutanoyl)piperidin-4-yl]amino]pyrimidine-4-carboxamide
SMILESCC(C)CC(=O)N1CCC(Nc2cc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)ncn2)CC1
InChIInChI=1S/C27H38N6O3/c1-19(2)13-26(35)33-11-8-22(9-12-33)31-25-14-24(29-18-30-25)27(36)28-15-23(34)17-32-10-7-20-5-3-4-6-21(20)16-32/h3-6,14,18-19,22-23,34H,7-13,15-17H2,1-2H3,(H,28,36)(H,29,30,31)/t23-/m0/s1
InChIKeyHQDKEDUMIIZIEC-QHCPKHFHSA-N
MW494.64 g/mol
LogP2.07
Rot. Bonds9

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

N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[1-(3-methylbutanoyl)piperidin-4-yl]amino]pyrimidine-4-carboxamide (PubChem CID 118553956) has the molecular formula C27H38N6O3 and a molecular weight of 494.64 g/mol. Its IUPAC name is N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[1-(3-methylbutanoyl)piperidin-4-yl]amino]pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[1-(3-methylbutanoyl)piperidin-4-yl]amino]pyrimidine-4-carboxamide
PubChem CID118553956
Molecular FormulaC27H38N6O3
Molecular Weight494.64 g/mol
Exact Mass494.30
IUPAC NameN-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[1-(3-methylbutanoyl)piperidin-4-yl]amino]pyrimidine-4-carboxamide
SMILESCC(C)CC(=O)N1CCC(Nc2cc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)ncn2)CC1
InChIInChI=1S/C27H38N6O3/c1-19(2)13-26(35)33-11-8-22(9-12-33)31-25-14-24(29-18-30-25)27(36)28-15-23(34)17-32-10-7-20-5-3-4-6-21(20)16-32/h3-6,14,18-19,22-23,34H,7-13,15-17H2,1-2H3,(H,28,36)(H,29,30,31)/t23-/m0/s1
InChIKeyHQDKEDUMIIZIEC-QHCPKHFHSA-N
XLogP2.07
TPSA110.69 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.64
LogP ≤ 52.07
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-[[1-(4-methyl-2-oxopentanoyl)piperidin-4-yl]amino]pyrimidine-4-carboxamide
CID 175138870
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(1-propanoylpiperidin-4-yl)amino]pyrimidine-4-carboxamide
CID 118553927
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-[(4-methoxycyclohexyl)amino]pyrimidine-4-carboxamide
CID 123175751
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-(piperidin-4-ylamino)pyrimidine-4-carboxamide
CID 123775073
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-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[7-(4-methyl-2-oxopentanoyl)-7-azaspiro[3.5]nonan-2-yl]amino]pyrimidine-4-carboxamide
CID 156773358
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-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[1-(3-methylbutanoyl)piperidin-4-yl]amino]pyrimidine-4-carboxamide?
The IUPAC name of N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[1-(3-methylbutanoyl)piperidin-4-yl]amino]pyrimidine-4-carboxamide (CID 118553956) is N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[1-(3-methylbutanoyl)piperidin-4-yl]amino]pyrimidine-4-carboxamide.
What is the SMILES notation for N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[1-(3-methylbutanoyl)piperidin-4-yl]amino]pyrimidine-4-carboxamide?
The canonical SMILES for N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[1-(3-methylbutanoyl)piperidin-4-yl]amino]pyrimidine-4-carboxamide is CC(C)CC(=O)N1CCC(Nc2cc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)ncn2)CC1.
What is the InChIKey of N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[1-(3-methylbutanoyl)piperidin-4-yl]amino]pyrimidine-4-carboxamide?
The InChIKey is HQDKEDUMIIZIEC-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H38N6O3/c1-19(2)13-26(35)33-11-8-22(9-12-33)31-25-14-24(29-18-30-25)27(36)28-15-23(34)17-32-10-7-20-5-3-4-6-21(20)16-32/h3-6,14,18-19,22-23,34H,7-13,15-17H2,1-2H3,(H,28,36)(H,29,30,31)/t23-/m0/s1.
What are the key properties of N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[1-(3-methylbutanoyl)piperidin-4-yl]amino]pyrimidine-4-carboxamide?
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[1-(3-methylbutanoyl)piperidin-4-yl]amino]pyrimidine-4-carboxamide has a molecular weight of 494.64 g/mol, XLogP of 2.07, 9 rotatable bonds, 3 hydrogen bond donors, and 7 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-[[1-(3-methylbutanoyl)piperidin-4-yl]amino]pyrimidine-4-carboxamide is sourced from PubChem (CID 118553956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).