[4-[[4-chloro-6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]pyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone

C35H40ClN5O4S — CID 4258626

IUPAC[4-[[4-chloro-6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]pyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone
SMILESCCOc1ccccc1N1CCN(C(=O)c2ccc(CSc3nc(Cl)cc(N(C)CCc4ccc(OC)c(OC)c4)n3)cc2)CC1
InChIInChI=1S/C35H40ClN5O4S/c1-5-45-29-9-7-6-8-28(29)40-18-20-41(21-19-40)34(42)27-13-10-26(11-14-27)24-46-35-37-32(36)23-33(38-35)39(2)17-16-25-12-15-30(43-3)31(22-25)44-4/h6-15,22-23H,5,16-21,24H2,1-4H3
InChIKeyRTRMBLQUEAQXOQ-UHFFFAOYSA-N
MW662.26 g/mol
LogP6.48
Rot. Bonds13

About [4-[[4-chloro-6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]pyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone

[4-[[4-chloro-6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]pyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone (PubChem CID 4258626) has the molecular formula C35H40ClN5O4S and a molecular weight of 662.26 g/mol. Its IUPAC name is [4-[[4-chloro-6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]pyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[4-[[4-chloro-6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]pyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone
PubChem CID4258626
Molecular FormulaC35H40ClN5O4S
Molecular Weight662.26 g/mol
Exact Mass661.25
IUPAC Name[4-[[4-chloro-6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]pyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone
SMILESCCOc1ccccc1N1CCN(C(=O)c2ccc(CSc3nc(Cl)cc(N(C)CCc4ccc(OC)c(OC)c4)n3)cc2)CC1
InChIInChI=1S/C35H40ClN5O4S/c1-5-45-29-9-7-6-8-28(29)40-18-20-41(21-19-40)34(42)27-13-10-26(11-14-27)24-46-35-37-32(36)23-33(38-35)39(2)17-16-25-12-15-30(43-3)31(22-25)44-4/h6-15,22-23H,5,16-21,24H2,1-4H3
InChIKeyRTRMBLQUEAQXOQ-UHFFFAOYSA-N
XLogP6.48
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.26
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze [4-[[4-chloro-6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]pyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone with MolForge

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Related Compounds

[4-[[4-chloro-6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]pyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 3979353
[4-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone
CID 42754473
1-[4-[3-[[4-chloro-6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]pyrimidin-2-yl]sulfanylmethyl]benzoyl]piperazin-1-yl]ethanone
CID 3916699
[4-[(4-chloro-6-piperidin-1-ylpyrimidin-2-yl)sulfanylmethyl]phenyl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone
CID 4297638
[3-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 42660424
2-[4-chloro-6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]pyrimidin-2-yl]sulfanyl-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 4602490
ethyl 1-[3-[[4-chloro-6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]pyrimidin-2-yl]sulfanylmethyl]benzoyl]piperidine-3-carboxylate
CID 4998665
4-[[4-chloro-6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]pyrimidin-2-yl]sulfanylmethyl]-N-[(4-fluorophenyl)methyl]benzamide
CID 3437528
4-[[4-chloro-6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]pyrimidin-2-yl]sulfanylmethyl]-N-(3-methylbutan-2-yl)benzamide
CID 3635080
1-[4-[3-[[4-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-6-methylpyrimidin-2-yl]sulfanylmethyl]benzoyl]piperazin-1-yl]ethanone
CID 46146031
3-[[4-chloro-6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]pyrimidin-2-yl]sulfanylmethyl]-N-(2-phenylethyl)benzamide
CID 3931248
2-[4-chloro-6-(diethylamino)pyrimidin-2-yl]sulfanyl-1-[4-(2-ethoxyphenyl)piperazin-1-yl]ethanone
CID 3571268

Frequently Asked Questions

What is the IUPAC name of [4-[[4-chloro-6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]pyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone?
The IUPAC name of [4-[[4-chloro-6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]pyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone (CID 4258626) is [4-[[4-chloro-6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]pyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [4-[[4-chloro-6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]pyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone?
The canonical SMILES for [4-[[4-chloro-6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]pyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone is CCOc1ccccc1N1CCN(C(=O)c2ccc(CSc3nc(Cl)cc(N(C)CCc4ccc(OC)c(OC)c4)n3)cc2)CC1.
What is the InChIKey of [4-[[4-chloro-6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]pyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone?
The InChIKey is RTRMBLQUEAQXOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40ClN5O4S/c1-5-45-29-9-7-6-8-28(29)40-18-20-41(21-19-40)34(42)27-13-10-26(11-14-27)24-46-35-37-32(36)23-33(38-35)39(2)17-16-25-12-15-30(43-3)31(22-25)44-4/h6-15,22-23H,5,16-21,24H2,1-4H3.
What are the key properties of [4-[[4-chloro-6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]pyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone?
[4-[[4-chloro-6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]pyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone has a molecular weight of 662.26 g/mol, XLogP of 6.48, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-chloro-6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]pyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 4258626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).