1-[4-[[4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-5-chloropyrimidin-2-yl]amino]-2-fluorophenyl]-2-(1-methylpiperidin-4-yl)ethanone

C30H35Cl2FN4O3S — CID 148527879

IUPAC1-[4-[[4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-5-chloropyrimidin-2-yl]amino]-2-fluorophenyl]-2-(1-methylpiperidin-4-yl)ethanone
SMILESCN1CCC(CC(=O)c2ccc(Nc3ncc(Cl)c(Cc4ccc(Cl)c(CS(=O)(=O)C(C)(C)C)c4)n3)cc2F)CC1
InChIInChI=1S/C30H35Cl2FN4O3S/c1-30(2,3)41(39,40)18-21-13-20(5-8-24(21)31)14-27-25(32)17-34-29(36-27)35-22-6-7-23(26(33)16-22)28(38)15-19-9-11-37(4)12-10-19/h5-8,13,16-17,19H,9-12,14-15,18H2,1-4H3,(H,34,35,36)
InChIKeyMPRPCESZYKHSKS-UHFFFAOYSA-N
MW621.61 g/mol
LogP6.88
Rot. Bonds9

About 1-[4-[[4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-5-chloropyrimidin-2-yl]amino]-2-fluorophenyl]-2-(1-methylpiperidin-4-yl)ethanone

1-[4-[[4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-5-chloropyrimidin-2-yl]amino]-2-fluorophenyl]-2-(1-methylpiperidin-4-yl)ethanone (PubChem CID 148527879) has the molecular formula C30H35Cl2FN4O3S and a molecular weight of 621.61 g/mol. Its IUPAC name is 1-[4-[[4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-5-chloropyrimidin-2-yl]amino]-2-fluorophenyl]-2-(1-methylpiperidin-4-yl)ethanone.

Molecular Properties

Compound Name1-[4-[[4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-5-chloropyrimidin-2-yl]amino]-2-fluorophenyl]-2-(1-methylpiperidin-4-yl)ethanone
PubChem CID148527879
Molecular FormulaC30H35Cl2FN4O3S
Molecular Weight621.61 g/mol
Exact Mass620.18
IUPAC Name1-[4-[[4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-5-chloropyrimidin-2-yl]amino]-2-fluorophenyl]-2-(1-methylpiperidin-4-yl)ethanone
SMILESCN1CCC(CC(=O)c2ccc(Nc3ncc(Cl)c(Cc4ccc(Cl)c(CS(=O)(=O)C(C)(C)C)c4)n3)cc2F)CC1
InChIInChI=1S/C30H35Cl2FN4O3S/c1-30(2,3)41(39,40)18-21-13-20(5-8-24(21)31)14-27-25(32)17-34-29(36-27)35-22-6-7-23(26(33)16-22)28(38)15-19-9-11-37(4)12-10-19/h5-8,13,16-17,19H,9-12,14-15,18H2,1-4H3,(H,34,35,36)
InChIKeyMPRPCESZYKHSKS-UHFFFAOYSA-N
XLogP6.88
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.61
LogP ≤ 56.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-(4-Acetylanilino)pyrimidin-2-yl]sulfanyl-1-(4-chlorophenyl)ethanone
CID 155530858
[4-[[4-(4-Chlorophenyl)pyrimidin-2-yl]amino]phenyl]-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 58716729
4-[[4-[[4-chloro-3-[(1-methylcyclopropyl)sulfonylmethyl]phenyl]methyl]-5-methylpyrimidin-2-yl]amino]-2-fluoro-N-(1-methylpiperidin-4-yl)benzamide
CID 147532074
1-[4-[[4-[[3-(Tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-5-fluoropyrimidin-2-yl]amino]-2-fluorophenyl]-2-(1-methylpiperidin-4-yl)ethanone
CID 147764842
4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-5-fluoro-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine
CID 148470485
4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-5-fluoro-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine
CID 148573725
4-[[4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-5-methylpyrimidin-2-yl]amino]-2-fluoro-N-(1-methylpiperidin-4-yl)benzamide
CID 148871671
4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-N-[3,5-difluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyrimidin-2-amine
CID 148951430
4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-5-chloro-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine
CID 149170159
4-[[4-chloro-3-[(1-methylcyclopropyl)sulfonylmethyl]phenyl]methyl]-N-[3,5-difluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyrimidin-2-amine
CID 149350340
2-(4-carbamoylanilino)-N-(2-chloro-6-fluorophenyl)-4-[(2-propan-2-ylsulfonylphenyl)methyl]pyrimidine-5-carboxamide
CID 152918334
4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyrimidin-2-amine
CID 153214781

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-5-chloropyrimidin-2-yl]amino]-2-fluorophenyl]-2-(1-methylpiperidin-4-yl)ethanone?
The IUPAC name of 1-[4-[[4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-5-chloropyrimidin-2-yl]amino]-2-fluorophenyl]-2-(1-methylpiperidin-4-yl)ethanone (CID 148527879) is 1-[4-[[4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-5-chloropyrimidin-2-yl]amino]-2-fluorophenyl]-2-(1-methylpiperidin-4-yl)ethanone.
What is the SMILES notation for 1-[4-[[4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-5-chloropyrimidin-2-yl]amino]-2-fluorophenyl]-2-(1-methylpiperidin-4-yl)ethanone?
The canonical SMILES for 1-[4-[[4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-5-chloropyrimidin-2-yl]amino]-2-fluorophenyl]-2-(1-methylpiperidin-4-yl)ethanone is CN1CCC(CC(=O)c2ccc(Nc3ncc(Cl)c(Cc4ccc(Cl)c(CS(=O)(=O)C(C)(C)C)c4)n3)cc2F)CC1.
What is the InChIKey of 1-[4-[[4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-5-chloropyrimidin-2-yl]amino]-2-fluorophenyl]-2-(1-methylpiperidin-4-yl)ethanone?
The InChIKey is MPRPCESZYKHSKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35Cl2FN4O3S/c1-30(2,3)41(39,40)18-21-13-20(5-8-24(21)31)14-27-25(32)17-34-29(36-27)35-22-6-7-23(26(33)16-22)28(38)15-19-9-11-37(4)12-10-19/h5-8,13,16-17,19H,9-12,14-15,18H2,1-4H3,(H,34,35,36).
What are the key properties of 1-[4-[[4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-5-chloropyrimidin-2-yl]amino]-2-fluorophenyl]-2-(1-methylpiperidin-4-yl)ethanone?
1-[4-[[4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-5-chloropyrimidin-2-yl]amino]-2-fluorophenyl]-2-(1-methylpiperidin-4-yl)ethanone has a molecular weight of 621.61 g/mol, XLogP of 6.88, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-5-chloropyrimidin-2-yl]amino]-2-fluorophenyl]-2-(1-methylpiperidin-4-yl)ethanone is sourced from PubChem (CID 148527879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).