N-[4-[[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidin-1-yl]methyl]phenyl]acetamide;N-[4-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]phenyl]acetamide;methane

C59H62Cl2N12O4S — CID 158187775

IUPACN-[4-[[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidin-1-yl]methyl]phenyl]acetamide;N-[4-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]phenyl]acetamide;methane
SMILESC.CC(=O)Nc1ccc(CN2CCC(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)CC2)cc1.CC(=O)Nc1ccc(CN2CCC(Nc3ncc(Cl)c(-c4cn(S(=O)(=O)c5ccccc5)c5ccccc45)n3)CC2)cc1
InChIInChI=1S/C32H31ClN6O3S.C26H27ClN6O.CH4/c1-22(40)35-24-13-11-23(12-14-24)20-38-17-15-25(16-18-38)36-32-34-19-29(33)31(37-32)28-21-39(30-10-6-5-9-27(28)30)43(41,42)26-7-3-2-4-8-26;1-17(34)30-19-8-6-18(7-9-19)16-33-12-10-20(11-13-33)31-26-29-15-23(27)25(32-26)22-14-28-24-5-3-2-4-21(22)24;/h2-14,19,21,25H,15-18,20H2,1H3,(H,35,40)(H,34,36,37);2-9,14-15,20,28H,10-13,16H2,1H3,(H,30,34)(H,29,31,32);1H4
InChIKeyFZIWYLLOIWGSBU-UHFFFAOYSA-N
MW1106.20 g/mol
LogP11.97
Rot. Bonds14

About N-[4-[[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidin-1-yl]methyl]phenyl]acetamide;N-[4-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]phenyl]acetamide;methane

N-[4-[[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidin-1-yl]methyl]phenyl]acetamide;N-[4-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]phenyl]acetamide;methane (PubChem CID 158187775) has the molecular formula C59H62Cl2N12O4S and a molecular weight of 1106.20 g/mol. Its IUPAC name is N-[4-[[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidin-1-yl]methyl]phenyl]acetamide;N-[4-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]phenyl]acetamide;methane.

Molecular Properties

Compound NameN-[4-[[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidin-1-yl]methyl]phenyl]acetamide;N-[4-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]phenyl]acetamide;methane
PubChem CID158187775
Molecular FormulaC59H62Cl2N12O4S
Molecular Weight1106.20 g/mol
Exact Mass1104.41
IUPAC NameN-[4-[[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidin-1-yl]methyl]phenyl]acetamide;N-[4-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]phenyl]acetamide;methane
SMILESC.CC(=O)Nc1ccc(CN2CCC(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)CC2)cc1.CC(=O)Nc1ccc(CN2CCC(Nc3ncc(Cl)c(-c4cn(S(=O)(=O)c5ccccc5)c5ccccc45)n3)CC2)cc1
InChIInChI=1S/C32H31ClN6O3S.C26H27ClN6O.CH4/c1-22(40)35-24-13-11-23(12-14-24)20-38-17-15-25(16-18-38)36-32-34-19-29(33)31(37-32)28-21-39(30-10-6-5-9-27(28)30)43(41,42)26-7-3-2-4-8-26;1-17(34)30-19-8-6-18(7-9-19)16-33-12-10-20(11-13-33)31-26-29-15-23(27)25(32-26)22-14-28-24-5-3-2-4-21(22)24;/h2-14,19,21,25H,15-18,20H2,1H3,(H,35,40)(H,34,36,37);2-9,14-15,20,28H,10-13,16H2,1H3,(H,30,34)(H,29,31,32);1H4
InChIKeyFZIWYLLOIWGSBU-UHFFFAOYSA-N
XLogP11.97
TPSA195.16 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001106.20
LogP ≤ 511.97
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Analyze N-[4-[[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidin-1-yl]methyl]phenyl]acetamide;N-[4-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]phenyl]acetamide;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidin-1-yl]methyl]phenyl]acetamide;N-[4-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]phenyl]acetamide;methane?
The IUPAC name of N-[4-[[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidin-1-yl]methyl]phenyl]acetamide;N-[4-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]phenyl]acetamide;methane (CID 158187775) is N-[4-[[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidin-1-yl]methyl]phenyl]acetamide;N-[4-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]phenyl]acetamide;methane.
What is the SMILES notation for N-[4-[[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidin-1-yl]methyl]phenyl]acetamide;N-[4-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]phenyl]acetamide;methane?
The canonical SMILES for N-[4-[[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidin-1-yl]methyl]phenyl]acetamide;N-[4-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]phenyl]acetamide;methane is C.CC(=O)Nc1ccc(CN2CCC(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)CC2)cc1.CC(=O)Nc1ccc(CN2CCC(Nc3ncc(Cl)c(-c4cn(S(=O)(=O)c5ccccc5)c5ccccc45)n3)CC2)cc1.
What is the InChIKey of N-[4-[[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidin-1-yl]methyl]phenyl]acetamide;N-[4-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]phenyl]acetamide;methane?
The InChIKey is FZIWYLLOIWGSBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31ClN6O3S.C26H27ClN6O.CH4/c1-22(40)35-24-13-11-23(12-14-24)20-38-17-15-25(16-18-38)36-32-34-19-29(33)31(37-32)28-21-39(30-10-6-5-9-27(28)30)43(41,42)26-7-3-2-4-8-26;1-17(34)30-19-8-6-18(7-9-19)16-33-12-10-20(11-13-33)31-26-29-15-23(27)25(32-26)22-14-28-24-5-3-2-4-21(22)24;/h2-14,19,21,25H,15-18,20H2,1H3,(H,35,40)(H,34,36,37);2-9,14-15,20,28H,10-13,16H2,1H3,(H,30,34)(H,29,31,32);1H4.
What are the key properties of N-[4-[[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidin-1-yl]methyl]phenyl]acetamide;N-[4-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]phenyl]acetamide;methane?
N-[4-[[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidin-1-yl]methyl]phenyl]acetamide;N-[4-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]phenyl]acetamide;methane has a molecular weight of 1106.20 g/mol, XLogP of 11.97, 14 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidin-1-yl]methyl]phenyl]acetamide;N-[4-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]phenyl]acetamide;methane is sourced from PubChem (CID 158187775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).