tert-butyl 4-[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]carbamoyl]piperidine-1-carboxylate;N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]piperidine-4-carboxamide

C59H70Cl2N12O6S — CID 160936952

IUPACtert-butyl 4-[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]carbamoyl]piperidine-1-carboxylate;N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]piperidine-4-carboxamide
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)N[C@H]2CCC[C@@H](Nc3ncc(Cl)c(-c4cn(S(=O)(=O)c5ccccc5)c5ccccc45)n3)C2)CC1.O=C(N[C@H]1CCC[C@@H](Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)C1)C1CCNCC1
InChIInChI=1S/C35H41ClN6O5S.C24H29ClN6O/c1-35(2,3)47-34(44)41-18-16-23(17-19-41)32(43)38-24-10-9-11-25(20-24)39-33-37-21-29(36)31(40-33)28-22-42(30-15-8-7-14-27(28)30)48(45,46)26-12-5-4-6-13-26;25-20-14-28-24(31-22(20)19-13-27-21-7-2-1-6-18(19)21)30-17-5-3-4-16(12-17)29-23(32)15-8-10-26-11-9-15/h4-8,12-15,21-25H,9-11,16-20H2,1-3H3,(H,38,43)(H,37,39,40);1-2,6-7,13-17,26-27H,3-5,8-12H2,(H,29,32)(H,28,30,31)/t24-,25+;16-,17+/m00/s1
InChIKeySTZQGBDLEWJBKB-RSJHYVRISA-N
MW1146.26 g/mol
LogP10.59
Rot. Bonds12

About tert-butyl 4-[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]carbamoyl]piperidine-1-carboxylate;N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]piperidine-4-carboxamide

tert-butyl 4-[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]carbamoyl]piperidine-1-carboxylate;N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]piperidine-4-carboxamide (PubChem CID 160936952) has the molecular formula C59H70Cl2N12O6S and a molecular weight of 1146.26 g/mol. Its IUPAC name is tert-butyl 4-[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]carbamoyl]piperidine-1-carboxylate;N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]piperidine-4-carboxamide.

Molecular Properties

Compound Nametert-butyl 4-[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]carbamoyl]piperidine-1-carboxylate;N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]piperidine-4-carboxamide
PubChem CID160936952
Molecular FormulaC59H70Cl2N12O6S
Molecular Weight1146.26 g/mol
Exact Mass1144.46
IUPAC Nametert-butyl 4-[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]carbamoyl]piperidine-1-carboxylate;N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]piperidine-4-carboxamide
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)N[C@H]2CCC[C@@H](Nc3ncc(Cl)c(-c4cn(S(=O)(=O)c5ccccc5)c5ccccc45)n3)C2)CC1.O=C(N[C@H]1CCC[C@@H](Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)C1)C1CCNCC1
InChIInChI=1S/C35H41ClN6O5S.C24H29ClN6O/c1-35(2,3)47-34(44)41-18-16-23(17-19-41)32(43)38-24-10-9-11-25(20-24)39-33-37-21-29(36)31(40-33)28-22-42(30-15-8-7-14-27(28)30)48(45,46)26-12-5-4-6-13-26;25-20-14-28-24(31-22(20)19-13-27-21-7-2-1-6-18(19)21)30-17-5-3-4-16(12-17)29-23(32)15-8-10-26-11-9-15/h4-8,12-15,21-25H,9-11,16-20H2,1-3H3,(H,38,43)(H,37,39,40);1-2,6-7,13-17,26-27H,3-5,8-12H2,(H,29,32)(H,28,30,31)/t24-,25+;16-,17+/m00/s1
InChIKeySTZQGBDLEWJBKB-RSJHYVRISA-N
XLogP10.59
TPSA230.25 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms80
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001146.26
LogP ≤ 510.59
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Analyze tert-butyl 4-[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]carbamoyl]piperidine-1-carboxylate;N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]piperidine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]carbamoyl]piperidine-1-carboxylate;N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]piperidine-4-carboxamide?
The IUPAC name of tert-butyl 4-[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]carbamoyl]piperidine-1-carboxylate;N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]piperidine-4-carboxamide (CID 160936952) is tert-butyl 4-[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]carbamoyl]piperidine-1-carboxylate;N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]piperidine-4-carboxamide.
What is the SMILES notation for tert-butyl 4-[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]carbamoyl]piperidine-1-carboxylate;N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]piperidine-4-carboxamide?
The canonical SMILES for tert-butyl 4-[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]carbamoyl]piperidine-1-carboxylate;N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]piperidine-4-carboxamide is CC(C)(C)OC(=O)N1CCC(C(=O)N[C@H]2CCC[C@@H](Nc3ncc(Cl)c(-c4cn(S(=O)(=O)c5ccccc5)c5ccccc45)n3)C2)CC1.O=C(N[C@H]1CCC[C@@H](Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)C1)C1CCNCC1.
What is the InChIKey of tert-butyl 4-[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]carbamoyl]piperidine-1-carboxylate;N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]piperidine-4-carboxamide?
The InChIKey is STZQGBDLEWJBKB-RSJHYVRISA-N. The full InChI is InChI=1S/C35H41ClN6O5S.C24H29ClN6O/c1-35(2,3)47-34(44)41-18-16-23(17-19-41)32(43)38-24-10-9-11-25(20-24)39-33-37-21-29(36)31(40-33)28-22-42(30-15-8-7-14-27(28)30)48(45,46)26-12-5-4-6-13-26;25-20-14-28-24(31-22(20)19-13-27-21-7-2-1-6-18(19)21)30-17-5-3-4-16(12-17)29-23(32)15-8-10-26-11-9-15/h4-8,12-15,21-25H,9-11,16-20H2,1-3H3,(H,38,43)(H,37,39,40);1-2,6-7,13-17,26-27H,3-5,8-12H2,(H,29,32)(H,28,30,31)/t24-,25+;16-,17+/m00/s1.
What are the key properties of tert-butyl 4-[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]carbamoyl]piperidine-1-carboxylate;N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]piperidine-4-carboxamide?
tert-butyl 4-[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]carbamoyl]piperidine-1-carboxylate;N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]piperidine-4-carboxamide has a molecular weight of 1146.26 g/mol, XLogP of 10.59, 12 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]carbamoyl]piperidine-1-carboxylate;N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]piperidine-4-carboxamide is sourced from PubChem (CID 160936952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).