N-tert-butyl-4-[6-chloro-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methylpiperazine-1-carboxamide

C25H33ClN6O2S — CID 42662878

IUPACN-tert-butyl-4-[6-chloro-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methylpiperazine-1-carboxamide
SMILESCC1CN(c2cc(Cl)nc(SCC(=O)N3CCc4ccccc4C3)n2)CCN1C(=O)NC(C)(C)C
InChIInChI=1S/C25H33ClN6O2S/c1-17-14-30(11-12-32(17)24(34)29-25(2,3)4)21-13-20(26)27-23(28-21)35-16-22(33)31-10-9-18-7-5-6-8-19(18)15-31/h5-8,13,17H,9-12,14-16H2,1-4H3,(H,29,34)
InChIKeyQIPWYNSKHZHFSU-UHFFFAOYSA-N
MW517.10 g/mol
LogP3.83
Rot. Bonds4

About N-tert-butyl-4-[6-chloro-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methylpiperazine-1-carboxamide

N-tert-butyl-4-[6-chloro-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methylpiperazine-1-carboxamide (PubChem CID 42662878) has the molecular formula C25H33ClN6O2S and a molecular weight of 517.10 g/mol. Its IUPAC name is N-tert-butyl-4-[6-chloro-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methylpiperazine-1-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-4-[6-chloro-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methylpiperazine-1-carboxamide
PubChem CID42662878
Molecular FormulaC25H33ClN6O2S
Molecular Weight517.10 g/mol
Exact Mass516.21
IUPAC NameN-tert-butyl-4-[6-chloro-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methylpiperazine-1-carboxamide
SMILESCC1CN(c2cc(Cl)nc(SCC(=O)N3CCc4ccccc4C3)n2)CCN1C(=O)NC(C)(C)C
InChIInChI=1S/C25H33ClN6O2S/c1-17-14-30(11-12-32(17)24(34)29-25(2,3)4)21-13-20(26)27-23(28-21)35-16-22(33)31-10-9-18-7-5-6-8-19(18)15-31/h5-8,13,17H,9-12,14-16H2,1-4H3,(H,29,34)
InChIKeyQIPWYNSKHZHFSU-UHFFFAOYSA-N
XLogP3.83
TPSA81.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.10
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-tert-butyl-4-[6-chloro-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methylpiperazine-1-carboxamide with MolForge

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Related Compounds

4-[2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-6-chloropyrimidin-4-yl]-N-tert-butyl-2-methylpiperazine-1-carboxamide
CID 42662867
4-[2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]sulfanyl-6-chloropyrimidin-4-yl]-N-ethyl-2-methylpiperazine-1-carboxamide
CID 42662810
4-[6-chloro-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methyl-N-propan-2-ylpiperazine-1-carboxamide
CID 3586441
N-butyl-4-[6-chloro-2-[2-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methylpiperazine-1-carboxamide
CID 42662853
2-[4-[(3R)-4-acetyl-3-methylpiperazin-1-yl]-6-chloropyrimidin-2-yl]sulfanyl-1-piperidin-1-ylethanone
CID 1067636
(2S)-N-tert-butyl-4-[6-chloro-2-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methylpiperazine-1-carboxamide
CID 98426848
2-[4-(4-acetyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
CID 4010240
4-[6-chloro-2-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]sulfanylpyrimidin-4-yl]-N-ethyl-2-methylpiperazine-1-carboxamide
CID 42662809
2-[4-chloro-6-[(3S)-4-(2,2-dimethylpropanoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanylacetic acid
CID 1067513
4-[6-chloro-2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanylpyrimidin-4-yl]-N-ethyl-2-methylpiperazine-1-carboxamide
CID 42761603
1-[4-[6-chloro-2-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methylpiperazin-1-yl]-3-cyclopentylpropan-1-one
CID 4603662
2-[4-(4-acetyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanylacetic acid
CID 42758746

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-4-[6-chloro-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methylpiperazine-1-carboxamide?
The IUPAC name of N-tert-butyl-4-[6-chloro-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methylpiperazine-1-carboxamide (CID 42662878) is N-tert-butyl-4-[6-chloro-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methylpiperazine-1-carboxamide.
What is the SMILES notation for N-tert-butyl-4-[6-chloro-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methylpiperazine-1-carboxamide?
The canonical SMILES for N-tert-butyl-4-[6-chloro-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methylpiperazine-1-carboxamide is CC1CN(c2cc(Cl)nc(SCC(=O)N3CCc4ccccc4C3)n2)CCN1C(=O)NC(C)(C)C.
What is the InChIKey of N-tert-butyl-4-[6-chloro-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methylpiperazine-1-carboxamide?
The InChIKey is QIPWYNSKHZHFSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33ClN6O2S/c1-17-14-30(11-12-32(17)24(34)29-25(2,3)4)21-13-20(26)27-23(28-21)35-16-22(33)31-10-9-18-7-5-6-8-19(18)15-31/h5-8,13,17H,9-12,14-16H2,1-4H3,(H,29,34).
What are the key properties of N-tert-butyl-4-[6-chloro-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methylpiperazine-1-carboxamide?
N-tert-butyl-4-[6-chloro-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methylpiperazine-1-carboxamide has a molecular weight of 517.10 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-4-[6-chloro-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methylpiperazine-1-carboxamide is sourced from PubChem (CID 42662878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).