6-chloro-4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-N-[(4-methoxyphenyl)methyl]pyridin-2-amine;6-chloro-4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]pyridin-2-amine;2,2,2-trifluoroacetaldehyde

C42H51Cl2F3N12O6S2 — CID 158106736

About 6-chloro-4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-N-[(4-methoxyphenyl)methyl]pyridin-2-amine;6-chloro-4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]pyridin-2-amine;2,2,2-trifluoroacetaldehyde

6-chloro-4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-N-[(4-methoxyphenyl)methyl]pyridin-2-amine;6-chloro-4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]pyridin-2-amine;2,2,2-trifluoroacetaldehyde (PubChem CID 158106736) has the molecular formula C42H51Cl2F3N12O6S2 and a molecular weight of 1011.98 g/mol. Its IUPAC name is 6-chloro-4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-N-[(4-methoxyphenyl)methyl]pyridin-2-amine;6-chloro-4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]pyridin-2-amine;2,2,2-trifluoroacetaldehyde.

Molecular Properties

• Compound Name: 6-chloro-4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-N-[(4-methoxyphenyl)methyl]pyridin-2-amine;6-chloro-4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]pyridin-2-amine;2,2,2-trifluoroacetaldehyde
• PubChem CID: 158106736
• Molecular Formula: C42H51Cl2F3N12O6S2
• Molecular Weight: 1011.98 g/mol
• Exact Mass: 1010.28
• IUPAC Name: 6-chloro-4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-N-[(4-methoxyphenyl)methyl]pyridin-2-amine;6-chloro-4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]pyridin-2-amine;2,2,2-trifluoroacetaldehyde
• SMILES: COc1ccc(CNc2cc(-c3nc(N=S(C)(C)=O)cc(N4CCOC[C@H]4C)n3)cc(Cl)n2)cc1.C[C@@H]1COCCN1c1cc(N=S(C)(C)=O)nc(-c2cc(N)nc(Cl)c2)n1.O=CC(F)(F)F
• InChI: InChI=1S/C24H29ClN6O3S.C16H21ClN6O2S.C2HF3O/c1-16-15-34-10-9-31(16)23-13-22(30-35(3,4)32)28-24(29-23)18-11-20(25)27-21(12-18)26-14-17-5-7-19(33-2)8-6-17;1-10-9-25-5-4-23(10)15-8-14(22-26(2,3)24)20-16(21-15)11-6-12(17)19-13(18)7-11;3-2(4,5)1-6/h5-8,11-13,16H,9-10,14-15H2,1-4H3,(H,26,27);6-8,10H,4-5,9H2,1-3H3,(H2,18,19);1H/t16-;10-;/m11./s1
• InChIKey: FPXTXCLEFDDXJA-OLNPDCBSSA-N
• XLogP: 7.50
• TPSA: 225.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 10
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1011.98
LogP ≤ 5	7.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-N-[(4-methoxyphenyl)methyl]pyridin-2-amine;6-chloro-4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]pyridin-2-amine;2,2,2-trifluoroacetaldehyde?

The IUPAC name of 6-chloro-4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-N-[(4-methoxyphenyl)methyl]pyridin-2-amine;6-chloro-4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]pyridin-2-amine;2,2,2-trifluoroacetaldehyde (CID 158106736) is 6-chloro-4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-N-[(4-methoxyphenyl)methyl]pyridin-2-amine;6-chloro-4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]pyridin-2-amine;2,2,2-trifluoroacetaldehyde.

What is the SMILES notation for 6-chloro-4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-N-[(4-methoxyphenyl)methyl]pyridin-2-amine;6-chloro-4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]pyridin-2-amine;2,2,2-trifluoroacetaldehyde?

The canonical SMILES for 6-chloro-4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-N-[(4-methoxyphenyl)methyl]pyridin-2-amine;6-chloro-4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]pyridin-2-amine;2,2,2-trifluoroacetaldehyde is COc1ccc(CNc2cc(-c3nc(N=S(C)(C)=O)cc(N4CCOC[C@H]4C)n3)cc(Cl)n2)cc1.C[C@@H]1COCCN1c1cc(N=S(C)(C)=O)nc(-c2cc(N)nc(Cl)c2)n1.O=CC(F)(F)F.

What is the InChIKey of 6-chloro-4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-N-[(4-methoxyphenyl)methyl]pyridin-2-amine;6-chloro-4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]pyridin-2-amine;2,2,2-trifluoroacetaldehyde?

The InChIKey is FPXTXCLEFDDXJA-OLNPDCBSSA-N. The full InChI is InChI=1S/C24H29ClN6O3S.C16H21ClN6O2S.C2HF3O/c1-16-15-34-10-9-31(16)23-13-22(30-35(3,4)32)28-24(29-23)18-11-20(25)27-21(12-18)26-14-17-5-7-19(33-2)8-6-17;1-10-9-25-5-4-23(10)15-8-14(22-26(2,3)24)20-16(21-15)11-6-12(17)19-13(18)7-11;3-2(4,5)1-6/h5-8,11-13,16H,9-10,14-15H2,1-4H3,(H,26,27);6-8,10H,4-5,9H2,1-3H3,(H2,18,19);1H/t16-;10-;/m11./s1.

What are the key properties of 6-chloro-4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-N-[(4-methoxyphenyl)methyl]pyridin-2-amine;6-chloro-4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]pyridin-2-amine;2,2,2-trifluoroacetaldehyde?

6-chloro-4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-N-[(4-methoxyphenyl)methyl]pyridin-2-amine;6-chloro-4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]pyridin-2-amine;2,2,2-trifluoroacetaldehyde has a molecular weight of 1011.98 g/mol, XLogP of 7.50, 10 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-N-[(4-methoxyphenyl)methyl]pyridin-2-amine;6-chloro-4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]pyridin-2-amine;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 158106736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).