(2S)-4-[6-chloro-2-[2-(cyclopropylamino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-N-ethyl-2-methylpiperazine-1-carboxamide

C17H25ClN6O2S — CID 7347989

IUPAC(2S)-4-[6-chloro-2-[2-(cyclopropylamino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-N-ethyl-2-methylpiperazine-1-carboxamide
SMILESCCNC(=O)N1CCN(c2cc(Cl)nc(SCC(=O)NC3CC3)n2)C[C@@H]1C
InChIInChI=1S/C17H25ClN6O2S/c1-3-19-17(26)24-7-6-23(9-11(24)2)14-8-13(18)21-16(22-14)27-10-15(25)20-12-4-5-12/h8,11-12H,3-7,9-10H2,1-2H3,(H,19,26)(H,20,25)/t11-/m0/s1
InChIKeyYZXFJKDPPSRGLT-NSHDSACASA-N
MW412.95 g/mol
LogP1.74
Rot. Bonds6

About (2S)-4-[6-chloro-2-[2-(cyclopropylamino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-N-ethyl-2-methylpiperazine-1-carboxamide

(2S)-4-[6-chloro-2-[2-(cyclopropylamino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-N-ethyl-2-methylpiperazine-1-carboxamide (PubChem CID 7347989) has the molecular formula C17H25ClN6O2S and a molecular weight of 412.95 g/mol. Its IUPAC name is (2S)-4-[6-chloro-2-[2-(cyclopropylamino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-N-ethyl-2-methylpiperazine-1-carboxamide.

Molecular Properties

Compound Name(2S)-4-[6-chloro-2-[2-(cyclopropylamino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-N-ethyl-2-methylpiperazine-1-carboxamide
PubChem CID7347989
Molecular FormulaC17H25ClN6O2S
Molecular Weight412.95 g/mol
Exact Mass412.14
IUPAC Name(2S)-4-[6-chloro-2-[2-(cyclopropylamino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-N-ethyl-2-methylpiperazine-1-carboxamide
SMILESCCNC(=O)N1CCN(c2cc(Cl)nc(SCC(=O)NC3CC3)n2)C[C@@H]1C
InChIInChI=1S/C17H25ClN6O2S/c1-3-19-17(26)24-7-6-23(9-11(24)2)14-8-13(18)21-16(22-14)27-10-15(25)20-12-4-5-12/h8,11-12H,3-7,9-10H2,1-2H3,(H,19,26)(H,20,25)/t11-/m0/s1
InChIKeyYZXFJKDPPSRGLT-NSHDSACASA-N
XLogP1.74
TPSA90.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.95
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-4-[6-chloro-2-[2-(cyclopropylamino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-N-ethyl-2-methylpiperazine-1-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

(2S)-4-[6-chloro-2-[2-(cyclopropylamino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methyl-N-propylpiperazine-1-carboxamide
CID 7218789
2-[4-chloro-6-[(3R)-3-methyl-4-propanoylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-cyclopropylacetamide
CID 1052844
2-[4-chloro-6-[4-(2,2-dimethylpropanoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-cyclopropylacetamide
CID 5038228
2-[4-chloro-6-(3-methyl-4-octanoylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-cyclopropylacetamide
CID 3963992
(2S)-4-[2-[2-(benzhydrylamino)-2-oxoethyl]sulfanyl-6-chloropyrimidin-4-yl]-N-ethyl-2-methylpiperazine-1-carboxamide
CID 98163423
4-[6-chloro-2-[2-[3-(2-methylpiperidin-1-yl)propylamino]-2-oxoethyl]sulfanylpyrimidin-4-yl]-N-ethyl-2-methylpiperazine-1-carboxamide
CID 3498171
2-[4-chloro-6-(4-hexanoyl-3-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-cyclohexylacetamide
CID 3479222
4-[6-chloro-2-[2-(hexylamino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methyl-N-propylpiperazine-1-carboxamide
CID 5181588
2-[4-[(3R)-4-(butylcarbamoyl)-3-methylpiperazin-1-yl]-6-chloropyrimidin-2-yl]sulfanylacetic acid
CID 7238439
2-[4-chloro-6-(3-methyl-4-propanoylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-propylacetamide
CID 3663612
4-[6-chloro-2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanylpyrimidin-4-yl]-N-ethyl-2-methylpiperazine-1-carboxamide
CID 42761603
2-[4-[(3R)-4-acetyl-3-methylpiperazin-1-yl]-6-chloropyrimidin-2-yl]sulfanyl-N-butylacetamide
CID 7337524

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[6-chloro-2-[2-(cyclopropylamino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-N-ethyl-2-methylpiperazine-1-carboxamide?
The IUPAC name of (2S)-4-[6-chloro-2-[2-(cyclopropylamino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-N-ethyl-2-methylpiperazine-1-carboxamide (CID 7347989) is (2S)-4-[6-chloro-2-[2-(cyclopropylamino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-N-ethyl-2-methylpiperazine-1-carboxamide.
What is the SMILES notation for (2S)-4-[6-chloro-2-[2-(cyclopropylamino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-N-ethyl-2-methylpiperazine-1-carboxamide?
The canonical SMILES for (2S)-4-[6-chloro-2-[2-(cyclopropylamino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-N-ethyl-2-methylpiperazine-1-carboxamide is CCNC(=O)N1CCN(c2cc(Cl)nc(SCC(=O)NC3CC3)n2)C[C@@H]1C.
What is the InChIKey of (2S)-4-[6-chloro-2-[2-(cyclopropylamino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-N-ethyl-2-methylpiperazine-1-carboxamide?
The InChIKey is YZXFJKDPPSRGLT-NSHDSACASA-N. The full InChI is InChI=1S/C17H25ClN6O2S/c1-3-19-17(26)24-7-6-23(9-11(24)2)14-8-13(18)21-16(22-14)27-10-15(25)20-12-4-5-12/h8,11-12H,3-7,9-10H2,1-2H3,(H,19,26)(H,20,25)/t11-/m0/s1.
What are the key properties of (2S)-4-[6-chloro-2-[2-(cyclopropylamino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-N-ethyl-2-methylpiperazine-1-carboxamide?
(2S)-4-[6-chloro-2-[2-(cyclopropylamino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-N-ethyl-2-methylpiperazine-1-carboxamide has a molecular weight of 412.95 g/mol, XLogP of 1.74, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[6-chloro-2-[2-(cyclopropylamino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-N-ethyl-2-methylpiperazine-1-carboxamide is sourced from PubChem (CID 7347989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).