tert-butyl (3R)-3-[[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]carbamoyl]piperidine-1-carboxylate;tert-butyl (3R)-3-[[3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]phenyl]carbamoyl]piperidine-1-carboxylate;methane;sulfur dioxide

C65H70Cl2N12O8S — CID 160670982

IUPACtert-butyl (3R)-3-[[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]carbamoyl]piperidine-1-carboxylate;tert-butyl (3R)-3-[[3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]phenyl]carbamoyl]piperidine-1-carboxylate;methane;sulfur dioxide
SMILESC.CC(C)(C)OC(=O)N1CCC[C@@H](C(=O)Nc2cccc(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)c2)C1.CC(C)(C)OC(=O)N1CCC[C@@H](C(=O)Nc2cccc(Nc3ncc(Cl)c(-c4cn(-c5ccccc5)c5ccccc45)n3)c2)C1.O=S=O
InChIInChI=1S/C35H35ClN6O3.C29H31ClN6O3.CH4.O2S/c1-35(2,3)45-34(44)41-18-10-11-23(21-41)32(43)38-24-12-9-13-25(19-24)39-33-37-20-29(36)31(40-33)28-22-42(26-14-5-4-6-15-26)30-17-8-7-16-27(28)30;1-29(2,3)39-28(38)36-13-7-8-18(17-36)26(37)33-19-9-6-10-20(14-19)34-27-32-16-23(30)25(35-27)22-15-31-24-12-5-4-11-21(22)24;;1-3-2/h4-9,12-17,19-20,22-23H,10-11,18,21H2,1-3H3,(H,38,43)(H,37,39,40);4-6,9-12,14-16,18,31H,7-8,13,17H2,1-3H3,(H,33,37)(H,32,34,35);1H4;/t23-;18-;;/m11../s1
InChIKeyRMXSFGZDWKHSTE-QXWUAOIJSA-N
MW1250.32 g/mol
LogP14.64
Rot. Bonds11

About tert-butyl (3R)-3-[[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]carbamoyl]piperidine-1-carboxylate;tert-butyl (3R)-3-[[3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]phenyl]carbamoyl]piperidine-1-carboxylate;methane;sulfur dioxide

tert-butyl (3R)-3-[[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]carbamoyl]piperidine-1-carboxylate;tert-butyl (3R)-3-[[3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]phenyl]carbamoyl]piperidine-1-carboxylate;methane;sulfur dioxide (PubChem CID 160670982) has the molecular formula C65H70Cl2N12O8S and a molecular weight of 1250.32 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]carbamoyl]piperidine-1-carboxylate;tert-butyl (3R)-3-[[3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]phenyl]carbamoyl]piperidine-1-carboxylate;methane;sulfur dioxide.

Molecular Properties

Compound Nametert-butyl (3R)-3-[[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]carbamoyl]piperidine-1-carboxylate;tert-butyl (3R)-3-[[3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]phenyl]carbamoyl]piperidine-1-carboxylate;methane;sulfur dioxide
PubChem CID160670982
Molecular FormulaC65H70Cl2N12O8S
Molecular Weight1250.32 g/mol
Exact Mass1248.45
IUPAC Nametert-butyl (3R)-3-[[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]carbamoyl]piperidine-1-carboxylate;tert-butyl (3R)-3-[[3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]phenyl]carbamoyl]piperidine-1-carboxylate;methane;sulfur dioxide
SMILESC.CC(C)(C)OC(=O)N1CCC[C@@H](C(=O)Nc2cccc(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)c2)C1.CC(C)(C)OC(=O)N1CCC[C@@H](C(=O)Nc2cccc(Nc3ncc(Cl)c(-c4cn(-c5ccccc5)c5ccccc45)n3)c2)C1.O=S=O
InChIInChI=1S/C35H35ClN6O3.C29H31ClN6O3.CH4.O2S/c1-35(2,3)45-34(44)41-18-10-11-23(21-41)32(43)38-24-12-9-13-25(19-24)39-33-37-20-29(36)31(40-33)28-22-42(26-14-5-4-6-15-26)30-17-8-7-16-27(28)30;1-29(2,3)39-28(38)36-13-7-8-18(17-36)26(37)33-19-9-6-10-20(14-19)34-27-32-16-23(30)25(35-27)22-15-31-24-12-5-4-11-21(22)24;;1-3-2/h4-9,12-17,19-20,22-23H,10-11,18,21H2,1-3H3,(H,38,43)(H,37,39,40);4-6,9-12,14-16,18,31H,7-8,13,17H2,1-3H3,(H,33,37)(H,32,34,35);1H4;/t23-;18-;;/m11../s1
InChIKeyRMXSFGZDWKHSTE-QXWUAOIJSA-N
XLogP14.64
TPSA247.76 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds11
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001250.32
LogP ≤ 514.64
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Analyze tert-butyl (3R)-3-[[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]carbamoyl]piperidine-1-carboxylate;tert-butyl (3R)-3-[[3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]phenyl]carbamoyl]piperidine-1-carboxylate;methane;sulfur dioxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]carbamoyl]piperidine-1-carboxylate;tert-butyl (3R)-3-[[3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]phenyl]carbamoyl]piperidine-1-carboxylate;methane;sulfur dioxide?
The IUPAC name of tert-butyl (3R)-3-[[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]carbamoyl]piperidine-1-carboxylate;tert-butyl (3R)-3-[[3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]phenyl]carbamoyl]piperidine-1-carboxylate;methane;sulfur dioxide (CID 160670982) is tert-butyl (3R)-3-[[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]carbamoyl]piperidine-1-carboxylate;tert-butyl (3R)-3-[[3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]phenyl]carbamoyl]piperidine-1-carboxylate;methane;sulfur dioxide.
What is the SMILES notation for tert-butyl (3R)-3-[[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]carbamoyl]piperidine-1-carboxylate;tert-butyl (3R)-3-[[3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]phenyl]carbamoyl]piperidine-1-carboxylate;methane;sulfur dioxide?
The canonical SMILES for tert-butyl (3R)-3-[[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]carbamoyl]piperidine-1-carboxylate;tert-butyl (3R)-3-[[3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]phenyl]carbamoyl]piperidine-1-carboxylate;methane;sulfur dioxide is C.CC(C)(C)OC(=O)N1CCC[C@@H](C(=O)Nc2cccc(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)c2)C1.CC(C)(C)OC(=O)N1CCC[C@@H](C(=O)Nc2cccc(Nc3ncc(Cl)c(-c4cn(-c5ccccc5)c5ccccc45)n3)c2)C1.O=S=O.
What is the InChIKey of tert-butyl (3R)-3-[[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]carbamoyl]piperidine-1-carboxylate;tert-butyl (3R)-3-[[3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]phenyl]carbamoyl]piperidine-1-carboxylate;methane;sulfur dioxide?
The InChIKey is RMXSFGZDWKHSTE-QXWUAOIJSA-N. The full InChI is InChI=1S/C35H35ClN6O3.C29H31ClN6O3.CH4.O2S/c1-35(2,3)45-34(44)41-18-10-11-23(21-41)32(43)38-24-12-9-13-25(19-24)39-33-37-20-29(36)31(40-33)28-22-42(26-14-5-4-6-15-26)30-17-8-7-16-27(28)30;1-29(2,3)39-28(38)36-13-7-8-18(17-36)26(37)33-19-9-6-10-20(14-19)34-27-32-16-23(30)25(35-27)22-15-31-24-12-5-4-11-21(22)24;;1-3-2/h4-9,12-17,19-20,22-23H,10-11,18,21H2,1-3H3,(H,38,43)(H,37,39,40);4-6,9-12,14-16,18,31H,7-8,13,17H2,1-3H3,(H,33,37)(H,32,34,35);1H4;/t23-;18-;;/m11../s1.
What are the key properties of tert-butyl (3R)-3-[[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]carbamoyl]piperidine-1-carboxylate;tert-butyl (3R)-3-[[3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]phenyl]carbamoyl]piperidine-1-carboxylate;methane;sulfur dioxide?
tert-butyl (3R)-3-[[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]carbamoyl]piperidine-1-carboxylate;tert-butyl (3R)-3-[[3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]phenyl]carbamoyl]piperidine-1-carboxylate;methane;sulfur dioxide has a molecular weight of 1250.32 g/mol, XLogP of 14.64, 11 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]carbamoyl]piperidine-1-carboxylate;tert-butyl (3R)-3-[[3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]phenyl]carbamoyl]piperidine-1-carboxylate;methane;sulfur dioxide is sourced from PubChem (CID 160670982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).