sodium;tert-butyl 3-[2-[4-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]cyclohexyl]acetyl]piperidine-1-carboxylate;tert-butyl 3-[2-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]acetyl]piperidine-1-carboxylate;methane;hydroxide

C62H82Cl2N9NaO7 — CID 157105751

About sodium;tert-butyl 3-[2-[4-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]cyclohexyl]acetyl]piperidine-1-carboxylate;tert-butyl 3-[2-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]acetyl]piperidine-1-carboxylate;methane;hydroxide

sodium;tert-butyl 3-[2-[4-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]cyclohexyl]acetyl]piperidine-1-carboxylate;tert-butyl 3-[2-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]acetyl]piperidine-1-carboxylate;methane;hydroxide (PubChem CID 157105751) has the molecular formula C62H82Cl2N9NaO7 and a molecular weight of 1159.29 g/mol. Its IUPAC name is sodium;tert-butyl 3-[2-[4-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]cyclohexyl]acetyl]piperidine-1-carboxylate;tert-butyl 3-[2-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]acetyl]piperidine-1-carboxylate;methane;hydroxide.

Molecular Properties

• Compound Name: sodium;tert-butyl 3-[2-[4-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]cyclohexyl]acetyl]piperidine-1-carboxylate;tert-butyl 3-[2-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]acetyl]piperidine-1-carboxylate;methane;hydroxide
• PubChem CID: 157105751
• Molecular Formula: C62H82Cl2N9NaO7
• Molecular Weight: 1159.29 g/mol
• Exact Mass: 1157.56
• IUPAC Name: sodium;tert-butyl 3-[2-[4-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]cyclohexyl]acetyl]piperidine-1-carboxylate;tert-butyl 3-[2-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]acetyl]piperidine-1-carboxylate;methane;hydroxide
• SMILES: C.CC(C)(C)OC(=O)N1CCCC(C(=O)CC2CCC(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)CC2)C1.CC(C)(C)OC(=O)N1CCCC(C(=O)CC2CCC(Nc3ncc(Cl)c(C4=CCc5ccccc54)n3)CC2)C1.[Na+].[OH-]
• InChI: InChI=1S/C31H39ClN4O3.C30H38ClN5O3.CH4.Na.H2O/c1-31(2,3)39-30(38)36-16-6-8-22(19-36)27(37)17-20-10-13-23(14-11-20)34-29-33-18-26(32)28(35-29)25-15-12-21-7-4-5-9-24(21)25;1-30(2,3)39-29(38)36-14-6-7-20(18-36)26(37)15-19-10-12-21(13-11-19)34-28-33-17-24(31)27(35-28)23-16-32-25-9-5-4-8-22(23)25;;;/h4-5,7,9,15,18,20,22-23H,6,8,10-14,16-17,19H2,1-3H3,(H,33,34,35);4-5,8-9,16-17,19-21,32H,6-7,10-15,18H2,1-3H3,(H,33,34,35);1H4;;1H2/q;;;+1;/p-1
• InChIKey: AGGYOYFYDUUMGW-UHFFFAOYSA-M
• XLogP: 11.01
• TPSA: 214.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1159.29
LogP ≤ 5	11.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of sodium;tert-butyl 3-[2-[4-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]cyclohexyl]acetyl]piperidine-1-carboxylate;tert-butyl 3-[2-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]acetyl]piperidine-1-carboxylate;methane;hydroxide?

The IUPAC name of sodium;tert-butyl 3-[2-[4-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]cyclohexyl]acetyl]piperidine-1-carboxylate;tert-butyl 3-[2-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]acetyl]piperidine-1-carboxylate;methane;hydroxide (CID 157105751) is sodium;tert-butyl 3-[2-[4-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]cyclohexyl]acetyl]piperidine-1-carboxylate;tert-butyl 3-[2-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]acetyl]piperidine-1-carboxylate;methane;hydroxide.

What is the SMILES notation for sodium;tert-butyl 3-[2-[4-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]cyclohexyl]acetyl]piperidine-1-carboxylate;tert-butyl 3-[2-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]acetyl]piperidine-1-carboxylate;methane;hydroxide?

The canonical SMILES for sodium;tert-butyl 3-[2-[4-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]cyclohexyl]acetyl]piperidine-1-carboxylate;tert-butyl 3-[2-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]acetyl]piperidine-1-carboxylate;methane;hydroxide is C.CC(C)(C)OC(=O)N1CCCC(C(=O)CC2CCC(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)CC2)C1.CC(C)(C)OC(=O)N1CCCC(C(=O)CC2CCC(Nc3ncc(Cl)c(C4=CCc5ccccc54)n3)CC2)C1.[Na+].[OH-].

What is the InChIKey of sodium;tert-butyl 3-[2-[4-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]cyclohexyl]acetyl]piperidine-1-carboxylate;tert-butyl 3-[2-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]acetyl]piperidine-1-carboxylate;methane;hydroxide?

The InChIKey is AGGYOYFYDUUMGW-UHFFFAOYSA-M. The full InChI is InChI=1S/C31H39ClN4O3.C30H38ClN5O3.CH4.Na.H2O/c1-31(2,3)39-30(38)36-16-6-8-22(19-36)27(37)17-20-10-13-23(14-11-20)34-29-33-18-26(32)28(35-29)25-15-12-21-7-4-5-9-24(21)25;1-30(2,3)39-29(38)36-14-6-7-20(18-36)26(37)15-19-10-12-21(13-11-19)34-28-33-17-24(31)27(35-28)23-16-32-25-9-5-4-8-22(23)25;;;/h4-5,7,9,15,18,20,22-23H,6,8,10-14,16-17,19H2,1-3H3,(H,33,34,35);4-5,8-9,16-17,19-21,32H,6-7,10-15,18H2,1-3H3,(H,33,34,35);1H4;;1H2/q;;;+1;/p-1.

What are the key properties of sodium;tert-butyl 3-[2-[4-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]cyclohexyl]acetyl]piperidine-1-carboxylate;tert-butyl 3-[2-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]acetyl]piperidine-1-carboxylate;methane;hydroxide?

sodium;tert-butyl 3-[2-[4-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]cyclohexyl]acetyl]piperidine-1-carboxylate;tert-butyl 3-[2-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]acetyl]piperidine-1-carboxylate;methane;hydroxide has a molecular weight of 1159.29 g/mol, XLogP of 11.01, 12 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;tert-butyl 3-[2-[4-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]cyclohexyl]acetyl]piperidine-1-carboxylate;tert-butyl 3-[2-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]acetyl]piperidine-1-carboxylate;methane;hydroxide is sourced from PubChem (CID 157105751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).