2-(2-aminopyrimidin-5-yl)-5-(methylideneamino)-N-[[4-(methyl-methylidene-oxo-λ6-sulfanyl)piperazin-1-yl]methyl]-6-morpholin-4-yl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine

C22H31F3N10O2S — CID 143975440

About 2-(2-aminopyrimidin-5-yl)-5-(methylideneamino)-N-[[4-(methyl-methylidene-oxo-λ6-sulfanyl)piperazin-1-yl]methyl]-6-morpholin-4-yl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine

2-(2-aminopyrimidin-5-yl)-5-(methylideneamino)-N-[[4-(methyl-methylidene-oxo-λ6-sulfanyl)piperazin-1-yl]methyl]-6-morpholin-4-yl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine (PubChem CID 143975440) has the molecular formula C22H31F3N10O2S and a molecular weight of 556.62 g/mol. Its IUPAC name is 2-(2-aminopyrimidin-5-yl)-5-(methylideneamino)-N-[[4-(methyl-methylidene-oxo-λ6-sulfanyl)piperazin-1-yl]methyl]-6-morpholin-4-yl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine.

Molecular Properties

• Compound Name: 2-(2-aminopyrimidin-5-yl)-5-(methylideneamino)-N-[[4-(methyl-methylidene-oxo-λ6-sulfanyl)piperazin-1-yl]methyl]-6-morpholin-4-yl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine
• PubChem CID: 143975440
• Molecular Formula: C22H31F3N10O2S
• Molecular Weight: 556.62 g/mol
• Exact Mass: 556.23
• IUPAC Name: 2-(2-aminopyrimidin-5-yl)-5-(methylideneamino)-N-[[4-(methyl-methylidene-oxo-λ6-sulfanyl)piperazin-1-yl]methyl]-6-morpholin-4-yl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine
• SMILES: C=Nc1c(N2CCOCC2)nc(-c2cnc(N)nc2)nc1N(CN1CCN(S(=C)(C)=O)CC1)CC(F)(F)F
• InChI: InChI=1S/C22H31F3N10O2S/c1-27-17-19(33-8-10-37-11-9-33)30-18(16-12-28-21(26)29-13-16)31-20(17)34(14-22(23,24)25)15-32-4-6-35(7-5-32)38(2,3)36/h12-13H,1-2,4-11,14-15H2,3H3,(H2,26,28,29)
• InChIKey: VERZHSAIRUCDCT-UHFFFAOYSA-N
• XLogP: 0.89
• TPSA: 129.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.62
LogP ≤ 5	0.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2-aminopyrimidin-5-yl)-5-(methylideneamino)-N-[[4-(methyl-methylidene-oxo-λ6-sulfanyl)piperazin-1-yl]methyl]-6-morpholin-4-yl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine?

The IUPAC name of 2-(2-aminopyrimidin-5-yl)-5-(methylideneamino)-N-[[4-(methyl-methylidene-oxo-λ6-sulfanyl)piperazin-1-yl]methyl]-6-morpholin-4-yl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine (CID 143975440) is 2-(2-aminopyrimidin-5-yl)-5-(methylideneamino)-N-[[4-(methyl-methylidene-oxo-λ6-sulfanyl)piperazin-1-yl]methyl]-6-morpholin-4-yl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine.

What is the SMILES notation for 2-(2-aminopyrimidin-5-yl)-5-(methylideneamino)-N-[[4-(methyl-methylidene-oxo-λ6-sulfanyl)piperazin-1-yl]methyl]-6-morpholin-4-yl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine?

The canonical SMILES for 2-(2-aminopyrimidin-5-yl)-5-(methylideneamino)-N-[[4-(methyl-methylidene-oxo-λ6-sulfanyl)piperazin-1-yl]methyl]-6-morpholin-4-yl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine is C=Nc1c(N2CCOCC2)nc(-c2cnc(N)nc2)nc1N(CN1CCN(S(=C)(C)=O)CC1)CC(F)(F)F.

What is the InChIKey of 2-(2-aminopyrimidin-5-yl)-5-(methylideneamino)-N-[[4-(methyl-methylidene-oxo-λ6-sulfanyl)piperazin-1-yl]methyl]-6-morpholin-4-yl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine?

The InChIKey is VERZHSAIRUCDCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31F3N10O2S/c1-27-17-19(33-8-10-37-11-9-33)30-18(16-12-28-21(26)29-13-16)31-20(17)34(14-22(23,24)25)15-32-4-6-35(7-5-32)38(2,3)36/h12-13H,1-2,4-11,14-15H2,3H3,(H2,26,28,29).

What are the key properties of 2-(2-aminopyrimidin-5-yl)-5-(methylideneamino)-N-[[4-(methyl-methylidene-oxo-λ6-sulfanyl)piperazin-1-yl]methyl]-6-morpholin-4-yl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine?

2-(2-aminopyrimidin-5-yl)-5-(methylideneamino)-N-[[4-(methyl-methylidene-oxo-λ6-sulfanyl)piperazin-1-yl]methyl]-6-morpholin-4-yl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine has a molecular weight of 556.62 g/mol, XLogP of 0.89, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-aminopyrimidin-5-yl)-5-(methylideneamino)-N-[[4-(methyl-methylidene-oxo-λ6-sulfanyl)piperazin-1-yl]methyl]-6-morpholin-4-yl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine is sourced from PubChem (CID 143975440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).