(3S)-4-[4-chloro-6-(1-propan-2-ylsulfonylcyclobutyl)pyrimidin-2-yl]-3-methylmorpholine;(3S)-4-[4-chloro-6-(propan-2-ylsulfonylmethyl)pyrimidin-2-yl]-3-methylmorpholine;5-[2-[(3S)-3-methylmorpholin-4-yl]-6-(1-propan-2-ylsulfonylcyclobutyl)pyrimidin-4-yl]-4-(trifluoromethyl)pyridin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)pyridin-2-amine

C63H88BCl2F6N13O11S3 — CID 159003632

About (3S)-4-[4-chloro-6-(1-propan-2-ylsulfonylcyclobutyl)pyrimidin-2-yl]-3-methylmorpholine;(3S)-4-[4-chloro-6-(propan-2-ylsulfonylmethyl)pyrimidin-2-yl]-3-methylmorpholine;5-[2-[(3S)-3-methylmorpholin-4-yl]-6-(1-propan-2-ylsulfonylcyclobutyl)pyrimidin-4-yl]-4-(trifluoromethyl)pyridin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)pyridin-2-amine

(3S)-4-[4-chloro-6-(1-propan-2-ylsulfonylcyclobutyl)pyrimidin-2-yl]-3-methylmorpholine;(3S)-4-[4-chloro-6-(propan-2-ylsulfonylmethyl)pyrimidin-2-yl]-3-methylmorpholine;5-[2-[(3S)-3-methylmorpholin-4-yl]-6-(1-propan-2-ylsulfonylcyclobutyl)pyrimidin-4-yl]-4-(trifluoromethyl)pyridin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)pyridin-2-amine (PubChem CID 159003632) has the molecular formula C63H88BCl2F6N13O11S3 and a molecular weight of 1495.38 g/mol. Its IUPAC name is (3S)-4-[4-chloro-6-(1-propan-2-ylsulfonylcyclobutyl)pyrimidin-2-yl]-3-methylmorpholine;(3S)-4-[4-chloro-6-(propan-2-ylsulfonylmethyl)pyrimidin-2-yl]-3-methylmorpholine;5-[2-[(3S)-3-methylmorpholin-4-yl]-6-(1-propan-2-ylsulfonylcyclobutyl)pyrimidin-4-yl]-4-(trifluoromethyl)pyridin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

• Compound Name: (3S)-4-[4-chloro-6-(1-propan-2-ylsulfonylcyclobutyl)pyrimidin-2-yl]-3-methylmorpholine;(3S)-4-[4-chloro-6-(propan-2-ylsulfonylmethyl)pyrimidin-2-yl]-3-methylmorpholine;5-[2-[(3S)-3-methylmorpholin-4-yl]-6-(1-propan-2-ylsulfonylcyclobutyl)pyrimidin-4-yl]-4-(trifluoromethyl)pyridin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)pyridin-2-amine
• PubChem CID: 159003632
• Molecular Formula: C63H88BCl2F6N13O11S3
• Molecular Weight: 1495.38 g/mol
• Exact Mass: 1493.53
• IUPAC Name: (3S)-4-[4-chloro-6-(1-propan-2-ylsulfonylcyclobutyl)pyrimidin-2-yl]-3-methylmorpholine;(3S)-4-[4-chloro-6-(propan-2-ylsulfonylmethyl)pyrimidin-2-yl]-3-methylmorpholine;5-[2-[(3S)-3-methylmorpholin-4-yl]-6-(1-propan-2-ylsulfonylcyclobutyl)pyrimidin-4-yl]-4-(trifluoromethyl)pyridin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)pyridin-2-amine
• SMILES: CC(C)S(=O)(=O)C1(c2cc(-c3cnc(N)cc3C(F)(F)F)nc(N3CCOC[C@@H]3C)n2)CCC1.CC(C)S(=O)(=O)C1(c2cc(Cl)nc(N3CCOC[C@@H]3C)n2)CCC1.CC(C)S(=O)(=O)Cc1cc(Cl)nc(N2CCOC[C@@H]2C)n1.CC1(C)OB(c2cnc(N)cc2C(F)(F)F)OC1(C)C
• InChI: InChI=1S/C22H28F3N5O3S.C16H24ClN3O3S.C13H20ClN3O3S.C12H16BF3N2O2/c1-13(2)34(31,32)21(5-4-6-21)18-10-17(15-11-27-19(26)9-16(15)22(23,24)25)28-20(29-18)30-7-8-33-12-14(30)3;1-11(2)24(21,22)16(5-4-6-16)13-9-14(17)19-15(18-13)20-7-8-23-10-12(20)3;1-9(2)21(18,19)8-11-6-12(14)16-13(15-11)17-4-5-20-7-10(17)3;1-10(2)11(3,4)20-13(19-10)8-6-18-9(17)5-7(8)12(14,15)16/h9-11,13-14H,4-8,12H2,1-3H3,(H2,26,27);9,11-12H,4-8,10H2,1-3H3;6,9-10H,4-5,7-8H2,1-3H3;5-6H,1-4H3,(H2,17,18)/t14-;12-;10-;/m000./s1
• InChIKey: JRQMUAJUAOIGSR-WKKIPWJSSA-N
• XLogP: 9.78
• TPSA: 313.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 24
• Rotatable Bonds: 14
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1495.38
LogP ≤ 5	9.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[4-chloro-6-(1-propan-2-ylsulfonylcyclobutyl)pyrimidin-2-yl]-3-methylmorpholine;(3S)-4-[4-chloro-6-(propan-2-ylsulfonylmethyl)pyrimidin-2-yl]-3-methylmorpholine;5-[2-[(3S)-3-methylmorpholin-4-yl]-6-(1-propan-2-ylsulfonylcyclobutyl)pyrimidin-4-yl]-4-(trifluoromethyl)pyridin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)pyridin-2-amine?

The IUPAC name of (3S)-4-[4-chloro-6-(1-propan-2-ylsulfonylcyclobutyl)pyrimidin-2-yl]-3-methylmorpholine;(3S)-4-[4-chloro-6-(propan-2-ylsulfonylmethyl)pyrimidin-2-yl]-3-methylmorpholine;5-[2-[(3S)-3-methylmorpholin-4-yl]-6-(1-propan-2-ylsulfonylcyclobutyl)pyrimidin-4-yl]-4-(trifluoromethyl)pyridin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)pyridin-2-amine (CID 159003632) is (3S)-4-[4-chloro-6-(1-propan-2-ylsulfonylcyclobutyl)pyrimidin-2-yl]-3-methylmorpholine;(3S)-4-[4-chloro-6-(propan-2-ylsulfonylmethyl)pyrimidin-2-yl]-3-methylmorpholine;5-[2-[(3S)-3-methylmorpholin-4-yl]-6-(1-propan-2-ylsulfonylcyclobutyl)pyrimidin-4-yl]-4-(trifluoromethyl)pyridin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)pyridin-2-amine.

What is the SMILES notation for (3S)-4-[4-chloro-6-(1-propan-2-ylsulfonylcyclobutyl)pyrimidin-2-yl]-3-methylmorpholine;(3S)-4-[4-chloro-6-(propan-2-ylsulfonylmethyl)pyrimidin-2-yl]-3-methylmorpholine;5-[2-[(3S)-3-methylmorpholin-4-yl]-6-(1-propan-2-ylsulfonylcyclobutyl)pyrimidin-4-yl]-4-(trifluoromethyl)pyridin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)pyridin-2-amine?

The canonical SMILES for (3S)-4-[4-chloro-6-(1-propan-2-ylsulfonylcyclobutyl)pyrimidin-2-yl]-3-methylmorpholine;(3S)-4-[4-chloro-6-(propan-2-ylsulfonylmethyl)pyrimidin-2-yl]-3-methylmorpholine;5-[2-[(3S)-3-methylmorpholin-4-yl]-6-(1-propan-2-ylsulfonylcyclobutyl)pyrimidin-4-yl]-4-(trifluoromethyl)pyridin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)pyridin-2-amine is CC(C)S(=O)(=O)C1(c2cc(-c3cnc(N)cc3C(F)(F)F)nc(N3CCOC[C@@H]3C)n2)CCC1.CC(C)S(=O)(=O)C1(c2cc(Cl)nc(N3CCOC[C@@H]3C)n2)CCC1.CC(C)S(=O)(=O)Cc1cc(Cl)nc(N2CCOC[C@@H]2C)n1.CC1(C)OB(c2cnc(N)cc2C(F)(F)F)OC1(C)C.

What is the InChIKey of (3S)-4-[4-chloro-6-(1-propan-2-ylsulfonylcyclobutyl)pyrimidin-2-yl]-3-methylmorpholine;(3S)-4-[4-chloro-6-(propan-2-ylsulfonylmethyl)pyrimidin-2-yl]-3-methylmorpholine;5-[2-[(3S)-3-methylmorpholin-4-yl]-6-(1-propan-2-ylsulfonylcyclobutyl)pyrimidin-4-yl]-4-(trifluoromethyl)pyridin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)pyridin-2-amine?

The InChIKey is JRQMUAJUAOIGSR-WKKIPWJSSA-N. The full InChI is InChI=1S/C22H28F3N5O3S.C16H24ClN3O3S.C13H20ClN3O3S.C12H16BF3N2O2/c1-13(2)34(31,32)21(5-4-6-21)18-10-17(15-11-27-19(26)9-16(15)22(23,24)25)28-20(29-18)30-7-8-33-12-14(30)3;1-11(2)24(21,22)16(5-4-6-16)13-9-14(17)19-15(18-13)20-7-8-23-10-12(20)3;1-9(2)21(18,19)8-11-6-12(14)16-13(15-11)17-4-5-20-7-10(17)3;1-10(2)11(3,4)20-13(19-10)8-6-18-9(17)5-7(8)12(14,15)16/h9-11,13-14H,4-8,12H2,1-3H3,(H2,26,27);9,11-12H,4-8,10H2,1-3H3;6,9-10H,4-5,7-8H2,1-3H3;5-6H,1-4H3,(H2,17,18)/t14-;12-;10-;/m000./s1.

What are the key properties of (3S)-4-[4-chloro-6-(1-propan-2-ylsulfonylcyclobutyl)pyrimidin-2-yl]-3-methylmorpholine;(3S)-4-[4-chloro-6-(propan-2-ylsulfonylmethyl)pyrimidin-2-yl]-3-methylmorpholine;5-[2-[(3S)-3-methylmorpholin-4-yl]-6-(1-propan-2-ylsulfonylcyclobutyl)pyrimidin-4-yl]-4-(trifluoromethyl)pyridin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)pyridin-2-amine?

(3S)-4-[4-chloro-6-(1-propan-2-ylsulfonylcyclobutyl)pyrimidin-2-yl]-3-methylmorpholine;(3S)-4-[4-chloro-6-(propan-2-ylsulfonylmethyl)pyrimidin-2-yl]-3-methylmorpholine;5-[2-[(3S)-3-methylmorpholin-4-yl]-6-(1-propan-2-ylsulfonylcyclobutyl)pyrimidin-4-yl]-4-(trifluoromethyl)pyridin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)pyridin-2-amine has a molecular weight of 1495.38 g/mol, XLogP of 9.78, 14 rotatable bonds, 2 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-[4-chloro-6-(1-propan-2-ylsulfonylcyclobutyl)pyrimidin-2-yl]-3-methylmorpholine;(3S)-4-[4-chloro-6-(propan-2-ylsulfonylmethyl)pyrimidin-2-yl]-3-methylmorpholine;5-[2-[(3S)-3-methylmorpholin-4-yl]-6-(1-propan-2-ylsulfonylcyclobutyl)pyrimidin-4-yl]-4-(trifluoromethyl)pyridin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 159003632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).