[1-[4-[(4,4-difluorocyclohexyl)amino]-6-thiomorpholin-4-ylpyrimidin-2-yl]pyrazol-3-yl]methanol;N-(4,4-difluorocyclohexyl)-2-[3-(fluoromethyl)pyrazol-1-yl]-6-thiomorpholin-4-ylpyrimidin-4-amine;ethyl 1-[4-chloro-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-2-yl]pyrazole-3-carboxylate;ethyl 1-[4-[(4,4-difluorocyclohexyl)amino]-6-thiomorpholin-4-ylpyrimidin-2-yl]pyrazole-3-carboxylate;thiomorpholine

C76H100ClF9N24O5S4 — CID 159801019

About [1-[4-[(4,4-difluorocyclohexyl)amino]-6-thiomorpholin-4-ylpyrimidin-2-yl]pyrazol-3-yl]methanol;N-(4,4-difluorocyclohexyl)-2-[3-(fluoromethyl)pyrazol-1-yl]-6-thiomorpholin-4-ylpyrimidin-4-amine;ethyl 1-[4-chloro-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-2-yl]pyrazole-3-carboxylate;ethyl 1-[4-[(4,4-difluorocyclohexyl)amino]-6-thiomorpholin-4-ylpyrimidin-2-yl]pyrazole-3-carboxylate;thiomorpholine

[1-[4-[(4,4-difluorocyclohexyl)amino]-6-thiomorpholin-4-ylpyrimidin-2-yl]pyrazol-3-yl]methanol;N-(4,4-difluorocyclohexyl)-2-[3-(fluoromethyl)pyrazol-1-yl]-6-thiomorpholin-4-ylpyrimidin-4-amine;ethyl 1-[4-chloro-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-2-yl]pyrazole-3-carboxylate;ethyl 1-[4-[(4,4-difluorocyclohexyl)amino]-6-thiomorpholin-4-ylpyrimidin-2-yl]pyrazole-3-carboxylate;thiomorpholine (PubChem CID 159801019) has the molecular formula C76H100ClF9N24O5S4 and a molecular weight of 1764.50 g/mol. Its IUPAC name is [1-[4-[(4,4-difluorocyclohexyl)amino]-6-thiomorpholin-4-ylpyrimidin-2-yl]pyrazol-3-yl]methanol;N-(4,4-difluorocyclohexyl)-2-[3-(fluoromethyl)pyrazol-1-yl]-6-thiomorpholin-4-ylpyrimidin-4-amine;ethyl 1-[4-chloro-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-2-yl]pyrazole-3-carboxylate;ethyl 1-[4-[(4,4-difluorocyclohexyl)amino]-6-thiomorpholin-4-ylpyrimidin-2-yl]pyrazole-3-carboxylate;thiomorpholine.

Molecular Properties

• Compound Name: [1-[4-[(4,4-difluorocyclohexyl)amino]-6-thiomorpholin-4-ylpyrimidin-2-yl]pyrazol-3-yl]methanol;N-(4,4-difluorocyclohexyl)-2-[3-(fluoromethyl)pyrazol-1-yl]-6-thiomorpholin-4-ylpyrimidin-4-amine;ethyl 1-[4-chloro-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-2-yl]pyrazole-3-carboxylate;ethyl 1-[4-[(4,4-difluorocyclohexyl)amino]-6-thiomorpholin-4-ylpyrimidin-2-yl]pyrazole-3-carboxylate;thiomorpholine
• PubChem CID: 159801019
• Molecular Formula: C76H100ClF9N24O5S4
• Molecular Weight: 1764.50 g/mol
• Exact Mass: 1762.67
• IUPAC Name: [1-[4-[(4,4-difluorocyclohexyl)amino]-6-thiomorpholin-4-ylpyrimidin-2-yl]pyrazol-3-yl]methanol;N-(4,4-difluorocyclohexyl)-2-[3-(fluoromethyl)pyrazol-1-yl]-6-thiomorpholin-4-ylpyrimidin-4-amine;ethyl 1-[4-chloro-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-2-yl]pyrazole-3-carboxylate;ethyl 1-[4-[(4,4-difluorocyclohexyl)amino]-6-thiomorpholin-4-ylpyrimidin-2-yl]pyrazole-3-carboxylate;thiomorpholine
• SMILES: C1CSCCN1.CCOC(=O)c1ccn(-c2nc(Cl)cc(NC3CCC(F)(F)CC3)n2)n1.CCOC(=O)c1ccn(-c2nc(NC3CCC(F)(F)CC3)cc(N3CCSCC3)n2)n1.FCc1ccn(-c2nc(NC3CCC(F)(F)CC3)cc(N3CCSCC3)n2)n1.OCc1ccn(-c2nc(NC3CCC(F)(F)CC3)cc(N3CCSCC3)n2)n1
• InChI: InChI=1S/C20H26F2N6O2S.C18H23F3N6S.C18H24F2N6OS.C16H18ClF2N5O2.C4H9NS/c1-2-30-18(29)15-5-8-28(26-15)19-24-16(23-14-3-6-20(21,22)7-4-14)13-17(25-19)27-9-11-31-12-10-27;19-12-14-3-6-27(25-14)17-23-15(22-13-1-4-18(20,21)5-2-13)11-16(24-17)26-7-9-28-10-8-26;19-18(20)4-1-13(2-5-18)21-15-11-16(25-7-9-28-10-8-25)23-17(22-15)26-6-3-14(12-27)24-26;1-2-26-14(25)11-5-8-24(23-11)15-21-12(17)9-13(22-15)20-10-3-6-16(18,19)7-4-10;1-3-6-4-2-5-1/h5,8,13-14H,2-4,6-7,9-12H2,1H3,(H,23,24,25);3,6,11,13H,1-2,4-5,7-10,12H2,(H,22,23,24);3,6,11,13,27H,1-2,4-5,7-10,12H2,(H,21,22,23);5,8-10H,2-4,6-7H2,1H3,(H,20,21,22);5H,1-4H2
• InChIKey: NJUBQZFIPTUAAQ-UHFFFAOYSA-N
• XLogP: 13.56
• TPSA: 317.10 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 33
• Rotatable Bonds: 21
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1764.50
LogP ≤ 5	13.56
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	33

Frequently Asked Questions

What is the IUPAC name of [1-[4-[(4,4-difluorocyclohexyl)amino]-6-thiomorpholin-4-ylpyrimidin-2-yl]pyrazol-3-yl]methanol;N-(4,4-difluorocyclohexyl)-2-[3-(fluoromethyl)pyrazol-1-yl]-6-thiomorpholin-4-ylpyrimidin-4-amine;ethyl 1-[4-chloro-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-2-yl]pyrazole-3-carboxylate;ethyl 1-[4-[(4,4-difluorocyclohexyl)amino]-6-thiomorpholin-4-ylpyrimidin-2-yl]pyrazole-3-carboxylate;thiomorpholine?

The IUPAC name of [1-[4-[(4,4-difluorocyclohexyl)amino]-6-thiomorpholin-4-ylpyrimidin-2-yl]pyrazol-3-yl]methanol;N-(4,4-difluorocyclohexyl)-2-[3-(fluoromethyl)pyrazol-1-yl]-6-thiomorpholin-4-ylpyrimidin-4-amine;ethyl 1-[4-chloro-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-2-yl]pyrazole-3-carboxylate;ethyl 1-[4-[(4,4-difluorocyclohexyl)amino]-6-thiomorpholin-4-ylpyrimidin-2-yl]pyrazole-3-carboxylate;thiomorpholine (CID 159801019) is [1-[4-[(4,4-difluorocyclohexyl)amino]-6-thiomorpholin-4-ylpyrimidin-2-yl]pyrazol-3-yl]methanol;N-(4,4-difluorocyclohexyl)-2-[3-(fluoromethyl)pyrazol-1-yl]-6-thiomorpholin-4-ylpyrimidin-4-amine;ethyl 1-[4-chloro-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-2-yl]pyrazole-3-carboxylate;ethyl 1-[4-[(4,4-difluorocyclohexyl)amino]-6-thiomorpholin-4-ylpyrimidin-2-yl]pyrazole-3-carboxylate;thiomorpholine.

What is the SMILES notation for [1-[4-[(4,4-difluorocyclohexyl)amino]-6-thiomorpholin-4-ylpyrimidin-2-yl]pyrazol-3-yl]methanol;N-(4,4-difluorocyclohexyl)-2-[3-(fluoromethyl)pyrazol-1-yl]-6-thiomorpholin-4-ylpyrimidin-4-amine;ethyl 1-[4-chloro-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-2-yl]pyrazole-3-carboxylate;ethyl 1-[4-[(4,4-difluorocyclohexyl)amino]-6-thiomorpholin-4-ylpyrimidin-2-yl]pyrazole-3-carboxylate;thiomorpholine?

The canonical SMILES for [1-[4-[(4,4-difluorocyclohexyl)amino]-6-thiomorpholin-4-ylpyrimidin-2-yl]pyrazol-3-yl]methanol;N-(4,4-difluorocyclohexyl)-2-[3-(fluoromethyl)pyrazol-1-yl]-6-thiomorpholin-4-ylpyrimidin-4-amine;ethyl 1-[4-chloro-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-2-yl]pyrazole-3-carboxylate;ethyl 1-[4-[(4,4-difluorocyclohexyl)amino]-6-thiomorpholin-4-ylpyrimidin-2-yl]pyrazole-3-carboxylate;thiomorpholine is C1CSCCN1.CCOC(=O)c1ccn(-c2nc(Cl)cc(NC3CCC(F)(F)CC3)n2)n1.CCOC(=O)c1ccn(-c2nc(NC3CCC(F)(F)CC3)cc(N3CCSCC3)n2)n1.FCc1ccn(-c2nc(NC3CCC(F)(F)CC3)cc(N3CCSCC3)n2)n1.OCc1ccn(-c2nc(NC3CCC(F)(F)CC3)cc(N3CCSCC3)n2)n1.

What is the InChIKey of [1-[4-[(4,4-difluorocyclohexyl)amino]-6-thiomorpholin-4-ylpyrimidin-2-yl]pyrazol-3-yl]methanol;N-(4,4-difluorocyclohexyl)-2-[3-(fluoromethyl)pyrazol-1-yl]-6-thiomorpholin-4-ylpyrimidin-4-amine;ethyl 1-[4-chloro-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-2-yl]pyrazole-3-carboxylate;ethyl 1-[4-[(4,4-difluorocyclohexyl)amino]-6-thiomorpholin-4-ylpyrimidin-2-yl]pyrazole-3-carboxylate;thiomorpholine?

The InChIKey is NJUBQZFIPTUAAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F2N6O2S.C18H23F3N6S.C18H24F2N6OS.C16H18ClF2N5O2.C4H9NS/c1-2-30-18(29)15-5-8-28(26-15)19-24-16(23-14-3-6-20(21,22)7-4-14)13-17(25-19)27-9-11-31-12-10-27;19-12-14-3-6-27(25-14)17-23-15(22-13-1-4-18(20,21)5-2-13)11-16(24-17)26-7-9-28-10-8-26;19-18(20)4-1-13(2-5-18)21-15-11-16(25-7-9-28-10-8-25)23-17(22-15)26-6-3-14(12-27)24-26;1-2-26-14(25)11-5-8-24(23-11)15-21-12(17)9-13(22-15)20-10-3-6-16(18,19)7-4-10;1-3-6-4-2-5-1/h5,8,13-14H,2-4,6-7,9-12H2,1H3,(H,23,24,25);3,6,11,13H,1-2,4-5,7-10,12H2,(H,22,23,24);3,6,11,13,27H,1-2,4-5,7-10,12H2,(H,21,22,23);5,8-10H,2-4,6-7H2,1H3,(H,20,21,22);5H,1-4H2.

What are the key properties of [1-[4-[(4,4-difluorocyclohexyl)amino]-6-thiomorpholin-4-ylpyrimidin-2-yl]pyrazol-3-yl]methanol;N-(4,4-difluorocyclohexyl)-2-[3-(fluoromethyl)pyrazol-1-yl]-6-thiomorpholin-4-ylpyrimidin-4-amine;ethyl 1-[4-chloro-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-2-yl]pyrazole-3-carboxylate;ethyl 1-[4-[(4,4-difluorocyclohexyl)amino]-6-thiomorpholin-4-ylpyrimidin-2-yl]pyrazole-3-carboxylate;thiomorpholine?

[1-[4-[(4,4-difluorocyclohexyl)amino]-6-thiomorpholin-4-ylpyrimidin-2-yl]pyrazol-3-yl]methanol;N-(4,4-difluorocyclohexyl)-2-[3-(fluoromethyl)pyrazol-1-yl]-6-thiomorpholin-4-ylpyrimidin-4-amine;ethyl 1-[4-chloro-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-2-yl]pyrazole-3-carboxylate;ethyl 1-[4-[(4,4-difluorocyclohexyl)amino]-6-thiomorpholin-4-ylpyrimidin-2-yl]pyrazole-3-carboxylate;thiomorpholine has a molecular weight of 1764.50 g/mol, XLogP of 13.56, 21 rotatable bonds, 6 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[4-[(4,4-difluorocyclohexyl)amino]-6-thiomorpholin-4-ylpyrimidin-2-yl]pyrazol-3-yl]methanol;N-(4,4-difluorocyclohexyl)-2-[3-(fluoromethyl)pyrazol-1-yl]-6-thiomorpholin-4-ylpyrimidin-4-amine;ethyl 1-[4-chloro-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-2-yl]pyrazole-3-carboxylate;ethyl 1-[4-[(4,4-difluorocyclohexyl)amino]-6-thiomorpholin-4-ylpyrimidin-2-yl]pyrazole-3-carboxylate;thiomorpholine is sourced from PubChem (CID 159801019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).