2-(4-aminocyclohexyl)acetonitrile;ethyl 4-chloro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidine-5-carboxylate;ethyl 4-[[4-(cyanomethyl)cyclohexyl]amino]-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidine-5-carboxylate

C44H47ClF2N12O4 — CID 160750446

About 2-(4-aminocyclohexyl)acetonitrile;ethyl 4-chloro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidine-5-carboxylate;ethyl 4-[[4-(cyanomethyl)cyclohexyl]amino]-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidine-5-carboxylate

2-(4-aminocyclohexyl)acetonitrile;ethyl 4-chloro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidine-5-carboxylate;ethyl 4-[[4-(cyanomethyl)cyclohexyl]amino]-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidine-5-carboxylate (PubChem CID 160750446) has the molecular formula C44H47ClF2N12O4 and a molecular weight of 881.39 g/mol. Its IUPAC name is 2-(4-aminocyclohexyl)acetonitrile;ethyl 4-chloro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidine-5-carboxylate;ethyl 4-[[4-(cyanomethyl)cyclohexyl]amino]-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: 2-(4-aminocyclohexyl)acetonitrile;ethyl 4-chloro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidine-5-carboxylate;ethyl 4-[[4-(cyanomethyl)cyclohexyl]amino]-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidine-5-carboxylate
• PubChem CID: 160750446
• Molecular Formula: C44H47ClF2N12O4
• Molecular Weight: 881.39 g/mol
• Exact Mass: 880.35
• IUPAC Name: 2-(4-aminocyclohexyl)acetonitrile;ethyl 4-chloro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidine-5-carboxylate;ethyl 4-[[4-(cyanomethyl)cyclohexyl]amino]-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidine-5-carboxylate
• SMILES: CCOC(=O)c1cnc(-c2cnc3ccc(F)cn23)nc1Cl.CCOC(=O)c1cnc(-c2cnc3ccc(F)cn23)nc1NC1CCC(CC#N)CC1.N#CCC1CCC(N)CC1
• InChI: InChI=1S/C22H23FN6O2.C14H10ClFN4O2.C8H14N2/c1-2-31-22(30)17-11-26-21(18-12-25-19-8-5-15(23)13-29(18)19)28-20(17)27-16-6-3-14(4-7-16)9-10-24;1-2-22-14(21)9-5-18-13(19-12(9)15)10-6-17-11-4-3-8(16)7-20(10)11;9-6-5-7-1-3-8(10)4-2-7/h5,8,11-14,16H,2-4,6-7,9H2,1H3,(H,26,27,28);3-7H,2H2,1H3;7-8H,1-5,10H2
• InChIKey: RWTAHTLHHVMULV-UHFFFAOYSA-N
• XLogP: 8.17
• TPSA: 224.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	881.39
LogP ≤ 5	8.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 2-(4-aminocyclohexyl)acetonitrile;ethyl 4-chloro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidine-5-carboxylate;ethyl 4-[[4-(cyanomethyl)cyclohexyl]amino]-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidine-5-carboxylate?

The IUPAC name of 2-(4-aminocyclohexyl)acetonitrile;ethyl 4-chloro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidine-5-carboxylate;ethyl 4-[[4-(cyanomethyl)cyclohexyl]amino]-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidine-5-carboxylate (CID 160750446) is 2-(4-aminocyclohexyl)acetonitrile;ethyl 4-chloro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidine-5-carboxylate;ethyl 4-[[4-(cyanomethyl)cyclohexyl]amino]-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidine-5-carboxylate.

What is the SMILES notation for 2-(4-aminocyclohexyl)acetonitrile;ethyl 4-chloro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidine-5-carboxylate;ethyl 4-[[4-(cyanomethyl)cyclohexyl]amino]-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidine-5-carboxylate?

The canonical SMILES for 2-(4-aminocyclohexyl)acetonitrile;ethyl 4-chloro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidine-5-carboxylate;ethyl 4-[[4-(cyanomethyl)cyclohexyl]amino]-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidine-5-carboxylate is CCOC(=O)c1cnc(-c2cnc3ccc(F)cn23)nc1Cl.CCOC(=O)c1cnc(-c2cnc3ccc(F)cn23)nc1NC1CCC(CC#N)CC1.N#CCC1CCC(N)CC1.

What is the InChIKey of 2-(4-aminocyclohexyl)acetonitrile;ethyl 4-chloro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidine-5-carboxylate;ethyl 4-[[4-(cyanomethyl)cyclohexyl]amino]-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidine-5-carboxylate?

The InChIKey is RWTAHTLHHVMULV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN6O2.C14H10ClFN4O2.C8H14N2/c1-2-31-22(30)17-11-26-21(18-12-25-19-8-5-15(23)13-29(18)19)28-20(17)27-16-6-3-14(4-7-16)9-10-24;1-2-22-14(21)9-5-18-13(19-12(9)15)10-6-17-11-4-3-8(16)7-20(10)11;9-6-5-7-1-3-8(10)4-2-7/h5,8,11-14,16H,2-4,6-7,9H2,1H3,(H,26,27,28);3-7H,2H2,1H3;7-8H,1-5,10H2.

What are the key properties of 2-(4-aminocyclohexyl)acetonitrile;ethyl 4-chloro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidine-5-carboxylate;ethyl 4-[[4-(cyanomethyl)cyclohexyl]amino]-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidine-5-carboxylate?

2-(4-aminocyclohexyl)acetonitrile;ethyl 4-chloro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidine-5-carboxylate;ethyl 4-[[4-(cyanomethyl)cyclohexyl]amino]-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidine-5-carboxylate has a molecular weight of 881.39 g/mol, XLogP of 8.17, 10 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-aminocyclohexyl)acetonitrile;ethyl 4-chloro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidine-5-carboxylate;ethyl 4-[[4-(cyanomethyl)cyclohexyl]amino]-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidine-5-carboxylate is sourced from PubChem (CID 160750446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).