(2S)-N-tert-butyl-4-[6-chloro-2-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methylpiperazine-1-carboxamide

C26H37ClN6O4S — CID 98426848

IUPAC(2S)-N-tert-butyl-4-[6-chloro-2-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methylpiperazine-1-carboxamide
SMILESCOc1ccc(CCNC(=O)CSc2nc(Cl)cc(N3CCN(C(=O)NC(C)(C)C)[C@@H](C)C3)n2)cc1OC
InChIInChI=1S/C26H37ClN6O4S/c1-17-15-32(11-12-33(17)25(35)31-26(2,3)4)22-14-21(27)29-24(30-22)38-16-23(34)28-10-9-18-7-8-19(36-5)20(13-18)37-6/h7-8,13-14,17H,9-12,15-16H2,1-6H3,(H,28,34)(H,31,35)/t17-/m0/s1
InChIKeyJERVVAZYMBGVSQ-KRWDZBQOSA-N
MW565.14 g/mol
LogP3.62
Rot. Bonds9

About (2S)-N-tert-butyl-4-[6-chloro-2-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methylpiperazine-1-carboxamide

(2S)-N-tert-butyl-4-[6-chloro-2-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methylpiperazine-1-carboxamide (PubChem CID 98426848) has the molecular formula C26H37ClN6O4S and a molecular weight of 565.14 g/mol. Its IUPAC name is (2S)-N-tert-butyl-4-[6-chloro-2-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methylpiperazine-1-carboxamide.

Molecular Properties

Compound Name(2S)-N-tert-butyl-4-[6-chloro-2-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methylpiperazine-1-carboxamide
PubChem CID98426848
Molecular FormulaC26H37ClN6O4S
Molecular Weight565.14 g/mol
Exact Mass564.23
IUPAC Name(2S)-N-tert-butyl-4-[6-chloro-2-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methylpiperazine-1-carboxamide
SMILESCOc1ccc(CCNC(=O)CSc2nc(Cl)cc(N3CCN(C(=O)NC(C)(C)C)[C@@H](C)C3)n2)cc1OC
InChIInChI=1S/C26H37ClN6O4S/c1-17-15-32(11-12-33(17)25(35)31-26(2,3)4)22-14-21(27)29-24(30-22)38-16-23(34)28-10-9-18-7-8-19(36-5)20(13-18)37-6/h7-8,13-14,17H,9-12,15-16H2,1-6H3,(H,28,34)(H,31,35)/t17-/m0/s1
InChIKeyJERVVAZYMBGVSQ-KRWDZBQOSA-N
XLogP3.62
TPSA108.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.14
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2S)-N-tert-butyl-4-[6-chloro-2-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methylpiperazine-1-carboxamide with MolForge

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Related Compounds

2-[4-chloro-6-(3-methyl-4-octanoylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 4285305
2-[4-[(3S)-4-acetyl-3-methylpiperazin-1-yl]-6-chloropyrimidin-2-yl]sulfanyl-N-(2-methoxyethyl)acetamide
CID 7400274
2-[4-[(3R)-4-acetyl-3-methylpiperazin-1-yl]-6-chloropyrimidin-2-yl]sulfanyl-N-(2-methoxyethyl)acetamide
CID 7400270
4-[6-chloro-2-[2-oxo-2-(2-pyrrolidin-1-ylethylamino)ethyl]sulfanylpyrimidin-4-yl]-N-(4-methoxyphenyl)-2-methylpiperazine-1-carboxamide
CID 4286423
N-tert-butyl-2-[4-chloro-6-(3-methyl-4-pentanoylpiperazin-1-yl)pyrimidin-2-yl]sulfanylacetamide
CID 42761522
2-[4-[(3R)-4-acetyl-3-methylpiperazin-1-yl]-6-chloropyrimidin-2-yl]sulfanyl-N-(3-methoxypropyl)acetamide
CID 7249190
4-[6-chloro-2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-N-(3,4-dichlorophenyl)-2-methylpiperazine-1-carboxamide
CID 42761592
2-[4-chloro-6-(3-methyl-4-propanoylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-propylacetamide
CID 3663612
2-[4-(4-butanoyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-N-pentylacetamide
CID 4270270
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
2-[4-[(3R)-4-acetyl-3-methylpiperazin-1-yl]-6-chloropyrimidin-2-yl]sulfanyl-N-butylacetamide
CID 7337524
2-[4-chloro-6-[4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(2-methoxyethyl)acetamide
CID 5201456

Frequently Asked Questions

What is the IUPAC name of (2S)-N-tert-butyl-4-[6-chloro-2-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methylpiperazine-1-carboxamide?
The IUPAC name of (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) is (2S)-N-tert-butyl-4-[6-chloro-2-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methylpiperazine-1-carboxamide.
What is the SMILES notation for (2S)-N-tert-butyl-4-[6-chloro-2-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methylpiperazine-1-carboxamide?
The canonical SMILES for (2S)-N-tert-butyl-4-[6-chloro-2-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methylpiperazine-1-carboxamide is COc1ccc(CCNC(=O)CSc2nc(Cl)cc(N3CCN(C(=O)NC(C)(C)C)[C@@H](C)C3)n2)cc1OC.
What is the InChIKey of (2S)-N-tert-butyl-4-[6-chloro-2-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methylpiperazine-1-carboxamide?
The InChIKey is JERVVAZYMBGVSQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H37ClN6O4S/c1-17-15-32(11-12-33(17)25(35)31-26(2,3)4)22-14-21(27)29-24(30-22)38-16-23(34)28-10-9-18-7-8-19(36-5)20(13-18)37-6/h7-8,13-14,17H,9-12,15-16H2,1-6H3,(H,28,34)(H,31,35)/t17-/m0/s1.
What are the key properties of (2S)-N-tert-butyl-4-[6-chloro-2-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methylpiperazine-1-carboxamide?
(2S)-N-tert-butyl-4-[6-chloro-2-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methylpiperazine-1-carboxamide has a molecular weight of 565.14 g/mol, XLogP of 3.62, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-tert-butyl-4-[6-chloro-2-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methylpiperazine-1-carboxamide is sourced from PubChem (CID 98426848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).