methyl 2-[4-(6-chloronaphthalen-2-yl)sulfonyl-2-(2-methoxy-2-oxoethyl)-1-(5-pyridin-4-ylpyrimidin-2-yl)piperazin-2-yl]acetate

C29H28ClN5O6S — CID 139831565

IUPACmethyl 2-[4-(6-chloronaphthalen-2-yl)sulfonyl-2-(2-methoxy-2-oxoethyl)-1-(5-pyridin-4-ylpyrimidin-2-yl)piperazin-2-yl]acetate
SMILESCOC(=O)CC1(CC(=O)OC)CN(S(=O)(=O)c2ccc3cc(Cl)ccc3c2)CCN1c1ncc(-c2ccncc2)cn1
InChIInChI=1S/C29H28ClN5O6S/c1-40-26(36)15-29(16-27(37)41-2)19-34(42(38,39)25-6-4-21-13-24(30)5-3-22(21)14-25)11-12-35(29)28-32-17-23(18-33-28)20-7-9-31-10-8-20/h3-10,13-14,17-18H,11-12,15-16,19H2,1-2H3
InChIKeyFXELRMWDPANBRD-UHFFFAOYSA-N
MW610.09 g/mol
LogP3.72
Rot. Bonds8

About methyl 2-[4-(6-chloronaphthalen-2-yl)sulfonyl-2-(2-methoxy-2-oxoethyl)-1-(5-pyridin-4-ylpyrimidin-2-yl)piperazin-2-yl]acetate

methyl 2-[4-(6-chloronaphthalen-2-yl)sulfonyl-2-(2-methoxy-2-oxoethyl)-1-(5-pyridin-4-ylpyrimidin-2-yl)piperazin-2-yl]acetate (PubChem CID 139831565) has the molecular formula C29H28ClN5O6S and a molecular weight of 610.09 g/mol. Its IUPAC name is methyl 2-[4-(6-chloronaphthalen-2-yl)sulfonyl-2-(2-methoxy-2-oxoethyl)-1-(5-pyridin-4-ylpyrimidin-2-yl)piperazin-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-(6-chloronaphthalen-2-yl)sulfonyl-2-(2-methoxy-2-oxoethyl)-1-(5-pyridin-4-ylpyrimidin-2-yl)piperazin-2-yl]acetate
PubChem CID139831565
Molecular FormulaC29H28ClN5O6S
Molecular Weight610.09 g/mol
Exact Mass609.14
IUPAC Namemethyl 2-[4-(6-chloronaphthalen-2-yl)sulfonyl-2-(2-methoxy-2-oxoethyl)-1-(5-pyridin-4-ylpyrimidin-2-yl)piperazin-2-yl]acetate
SMILESCOC(=O)CC1(CC(=O)OC)CN(S(=O)(=O)c2ccc3cc(Cl)ccc3c2)CCN1c1ncc(-c2ccncc2)cn1
InChIInChI=1S/C29H28ClN5O6S/c1-40-26(36)15-29(16-27(37)41-2)19-34(42(38,39)25-6-4-21-13-24(30)5-3-22(21)14-25)11-12-35(29)28-32-17-23(18-33-28)20-7-9-31-10-8-20/h3-10,13-14,17-18H,11-12,15-16,19H2,1-2H3
InChIKeyFXELRMWDPANBRD-UHFFFAOYSA-N
XLogP3.72
TPSA131.89 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.09
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(6-chloronaphthalen-2-yl)sulfonyl-2-(2-methoxy-2-oxoethyl)-1-(5-pyridin-4-ylpyrimidin-2-yl)piperazin-2-yl]acetate?
The IUPAC name of methyl 2-[4-(6-chloronaphthalen-2-yl)sulfonyl-2-(2-methoxy-2-oxoethyl)-1-(5-pyridin-4-ylpyrimidin-2-yl)piperazin-2-yl]acetate (CID 139831565) is methyl 2-[4-(6-chloronaphthalen-2-yl)sulfonyl-2-(2-methoxy-2-oxoethyl)-1-(5-pyridin-4-ylpyrimidin-2-yl)piperazin-2-yl]acetate.
What is the SMILES notation for methyl 2-[4-(6-chloronaphthalen-2-yl)sulfonyl-2-(2-methoxy-2-oxoethyl)-1-(5-pyridin-4-ylpyrimidin-2-yl)piperazin-2-yl]acetate?
The canonical SMILES for methyl 2-[4-(6-chloronaphthalen-2-yl)sulfonyl-2-(2-methoxy-2-oxoethyl)-1-(5-pyridin-4-ylpyrimidin-2-yl)piperazin-2-yl]acetate is COC(=O)CC1(CC(=O)OC)CN(S(=O)(=O)c2ccc3cc(Cl)ccc3c2)CCN1c1ncc(-c2ccncc2)cn1.
What is the InChIKey of methyl 2-[4-(6-chloronaphthalen-2-yl)sulfonyl-2-(2-methoxy-2-oxoethyl)-1-(5-pyridin-4-ylpyrimidin-2-yl)piperazin-2-yl]acetate?
The InChIKey is FXELRMWDPANBRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClN5O6S/c1-40-26(36)15-29(16-27(37)41-2)19-34(42(38,39)25-6-4-21-13-24(30)5-3-22(21)14-25)11-12-35(29)28-32-17-23(18-33-28)20-7-9-31-10-8-20/h3-10,13-14,17-18H,11-12,15-16,19H2,1-2H3.
What are the key properties of methyl 2-[4-(6-chloronaphthalen-2-yl)sulfonyl-2-(2-methoxy-2-oxoethyl)-1-(5-pyridin-4-ylpyrimidin-2-yl)piperazin-2-yl]acetate?
methyl 2-[4-(6-chloronaphthalen-2-yl)sulfonyl-2-(2-methoxy-2-oxoethyl)-1-(5-pyridin-4-ylpyrimidin-2-yl)piperazin-2-yl]acetate has a molecular weight of 610.09 g/mol, XLogP of 3.72, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(6-chloronaphthalen-2-yl)sulfonyl-2-(2-methoxy-2-oxoethyl)-1-(5-pyridin-4-ylpyrimidin-2-yl)piperazin-2-yl]acetate is sourced from PubChem (CID 139831565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).