4-N-cyclopropyl-5-fluoro-6-N-[[4-[(methyl-methylidene-oxo-λ6-sulfanyl)methyl]oxan-4-yl]methyl]-4-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-4,6-diamine;4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[[4-(methylsulfonylmethyl)oxan-4-yl]methyl]-4-N-(oxetan-3-yl)pyrimidine-4,6-diamine;2-[4-[[[5-fluoro-6-[methyl-[(4-pyrrol-1-ylphenyl)methyl]amino]pyrimidin-4-yl]amino]methyl]phenyl]acetamide

C73H86F8N14O7S2 — CID 162181929

About 4-N-cyclopropyl-5-fluoro-6-N-[[4-[(methyl-methylidene-oxo-λ6-sulfanyl)methyl]oxan-4-yl]methyl]-4-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-4,6-diamine;4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[[4-(methylsulfonylmethyl)oxan-4-yl]methyl]-4-N-(oxetan-3-yl)pyrimidine-4,6-diamine;2-[4-[[[5-fluoro-6-[methyl-[(4-pyrrol-1-ylphenyl)methyl]amino]pyrimidin-4-yl]amino]methyl]phenyl]acetamide

4-N-cyclopropyl-5-fluoro-6-N-[[4-[(methyl-methylidene-oxo-λ6-sulfanyl)methyl]oxan-4-yl]methyl]-4-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-4,6-diamine;4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[[4-(methylsulfonylmethyl)oxan-4-yl]methyl]-4-N-(oxetan-3-yl)pyrimidine-4,6-diamine;2-[4-[[[5-fluoro-6-[methyl-[(4-pyrrol-1-ylphenyl)methyl]amino]pyrimidin-4-yl]amino]methyl]phenyl]acetamide (PubChem CID 162181929) has the molecular formula C73H86F8N14O7S2 and a molecular weight of 1487.70 g/mol. Its IUPAC name is 4-N-cyclopropyl-5-fluoro-6-N-[[4-[(methyl-methylidene-oxo-λ6-sulfanyl)methyl]oxan-4-yl]methyl]-4-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-4,6-diamine;4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[[4-(methylsulfonylmethyl)oxan-4-yl]methyl]-4-N-(oxetan-3-yl)pyrimidine-4,6-diamine;2-[4-[[[5-fluoro-6-[methyl-[(4-pyrrol-1-ylphenyl)methyl]amino]pyrimidin-4-yl]amino]methyl]phenyl]acetamide.

Molecular Properties

• Compound Name: 4-N-cyclopropyl-5-fluoro-6-N-[[4-[(methyl-methylidene-oxo-λ6-sulfanyl)methyl]oxan-4-yl]methyl]-4-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-4,6-diamine;4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[[4-(methylsulfonylmethyl)oxan-4-yl]methyl]-4-N-(oxetan-3-yl)pyrimidine-4,6-diamine;2-[4-[[[5-fluoro-6-[methyl-[(4-pyrrol-1-ylphenyl)methyl]amino]pyrimidin-4-yl]amino]methyl]phenyl]acetamide
• PubChem CID: 162181929
• Molecular Formula: C73H86F8N14O7S2
• Molecular Weight: 1487.70 g/mol
• Exact Mass: 1486.61
• IUPAC Name: 4-N-cyclopropyl-5-fluoro-6-N-[[4-[(methyl-methylidene-oxo-λ6-sulfanyl)methyl]oxan-4-yl]methyl]-4-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-4,6-diamine;4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[[4-(methylsulfonylmethyl)oxan-4-yl]methyl]-4-N-(oxetan-3-yl)pyrimidine-4,6-diamine;2-[4-[[[5-fluoro-6-[methyl-[(4-pyrrol-1-ylphenyl)methyl]amino]pyrimidin-4-yl]amino]methyl]phenyl]acetamide
• SMILES: C=S(C)(=O)CC1(CNc2ncnc(N(Cc3ccc(C(F)(F)F)cc3)C3CC3)c2F)CCOCC1.CC(F)(F)c1ccc(CN(c2ncnc(NCC3(CS(C)(=O)=O)CCOCC3)c2F)C2COC2)cc1.CN(Cc1ccc(-n2cccc2)cc1)c1ncnc(NCc2ccc(CC(N)=O)cc2)c1F
• InChI: InChI=1S/C25H25FN6O.C24H30F4N4O2S.C24H31F3N4O4S/c1-31(16-20-8-10-21(11-9-20)32-12-2-3-13-32)25-23(26)24(29-17-30-25)28-15-19-6-4-18(5-7-19)14-22(27)33;1-35(2,33)15-23(9-11-34-12-10-23)14-29-21-20(25)22(31-16-30-21)32(19-7-8-19)13-17-3-5-18(6-4-17)24(26,27)28;1-23(26,27)18-5-3-17(4-6-18)11-31(19-12-35-13-19)22-20(25)21(29-16-30-22)28-14-24(15-36(2,32)33)7-9-34-10-8-24/h2-13,17H,14-16H2,1H3,(H2,27,33)(H,28,29,30);3-6,16,19H,1,7-15H2,2H3,(H,29,30,31);3-6,16,19H,7-15H2,1-2H3,(H,28,29,30)
• InChIKey: ZPDJMFWWUPWCMR-UHFFFAOYSA-N
• XLogP: 11.43
• TPSA: 250.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 28
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1487.70
LogP ≤ 5	11.43
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-N-cyclopropyl-5-fluoro-6-N-[[4-[(methyl-methylidene-oxo-λ6-sulfanyl)methyl]oxan-4-yl]methyl]-4-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-4,6-diamine;4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[[4-(methylsulfonylmethyl)oxan-4-yl]methyl]-4-N-(oxetan-3-yl)pyrimidine-4,6-diamine;2-[4-[[[5-fluoro-6-[methyl-[(4-pyrrol-1-ylphenyl)methyl]amino]pyrimidin-4-yl]amino]methyl]phenyl]acetamide?

The IUPAC name of 4-N-cyclopropyl-5-fluoro-6-N-[[4-[(methyl-methylidene-oxo-λ6-sulfanyl)methyl]oxan-4-yl]methyl]-4-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-4,6-diamine;4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[[4-(methylsulfonylmethyl)oxan-4-yl]methyl]-4-N-(oxetan-3-yl)pyrimidine-4,6-diamine;2-[4-[[[5-fluoro-6-[methyl-[(4-pyrrol-1-ylphenyl)methyl]amino]pyrimidin-4-yl]amino]methyl]phenyl]acetamide (CID 162181929) is 4-N-cyclopropyl-5-fluoro-6-N-[[4-[(methyl-methylidene-oxo-λ6-sulfanyl)methyl]oxan-4-yl]methyl]-4-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-4,6-diamine;4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[[4-(methylsulfonylmethyl)oxan-4-yl]methyl]-4-N-(oxetan-3-yl)pyrimidine-4,6-diamine;2-[4-[[[5-fluoro-6-[methyl-[(4-pyrrol-1-ylphenyl)methyl]amino]pyrimidin-4-yl]amino]methyl]phenyl]acetamide.

What is the SMILES notation for 4-N-cyclopropyl-5-fluoro-6-N-[[4-[(methyl-methylidene-oxo-λ6-sulfanyl)methyl]oxan-4-yl]methyl]-4-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-4,6-diamine;4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[[4-(methylsulfonylmethyl)oxan-4-yl]methyl]-4-N-(oxetan-3-yl)pyrimidine-4,6-diamine;2-[4-[[[5-fluoro-6-[methyl-[(4-pyrrol-1-ylphenyl)methyl]amino]pyrimidin-4-yl]amino]methyl]phenyl]acetamide?

The canonical SMILES for 4-N-cyclopropyl-5-fluoro-6-N-[[4-[(methyl-methylidene-oxo-λ6-sulfanyl)methyl]oxan-4-yl]methyl]-4-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-4,6-diamine;4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[[4-(methylsulfonylmethyl)oxan-4-yl]methyl]-4-N-(oxetan-3-yl)pyrimidine-4,6-diamine;2-[4-[[[5-fluoro-6-[methyl-[(4-pyrrol-1-ylphenyl)methyl]amino]pyrimidin-4-yl]amino]methyl]phenyl]acetamide is C=S(C)(=O)CC1(CNc2ncnc(N(Cc3ccc(C(F)(F)F)cc3)C3CC3)c2F)CCOCC1.CC(F)(F)c1ccc(CN(c2ncnc(NCC3(CS(C)(=O)=O)CCOCC3)c2F)C2COC2)cc1.CN(Cc1ccc(-n2cccc2)cc1)c1ncnc(NCc2ccc(CC(N)=O)cc2)c1F.

What is the InChIKey of 4-N-cyclopropyl-5-fluoro-6-N-[[4-[(methyl-methylidene-oxo-λ6-sulfanyl)methyl]oxan-4-yl]methyl]-4-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-4,6-diamine;4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[[4-(methylsulfonylmethyl)oxan-4-yl]methyl]-4-N-(oxetan-3-yl)pyrimidine-4,6-diamine;2-[4-[[[5-fluoro-6-[methyl-[(4-pyrrol-1-ylphenyl)methyl]amino]pyrimidin-4-yl]amino]methyl]phenyl]acetamide?

The InChIKey is ZPDJMFWWUPWCMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN6O.C24H30F4N4O2S.C24H31F3N4O4S/c1-31(16-20-8-10-21(11-9-20)32-12-2-3-13-32)25-23(26)24(29-17-30-25)28-15-19-6-4-18(5-7-19)14-22(27)33;1-35(2,33)15-23(9-11-34-12-10-23)14-29-21-20(25)22(31-16-30-21)32(19-7-8-19)13-17-3-5-18(6-4-17)24(26,27)28;1-23(26,27)18-5-3-17(4-6-18)11-31(19-12-35-13-19)22-20(25)21(29-16-30-22)28-14-24(15-36(2,32)33)7-9-34-10-8-24/h2-13,17H,14-16H2,1H3,(H2,27,33)(H,28,29,30);3-6,16,19H,1,7-15H2,2H3,(H,29,30,31);3-6,16,19H,7-15H2,1-2H3,(H,28,29,30).

What are the key properties of 4-N-cyclopropyl-5-fluoro-6-N-[[4-[(methyl-methylidene-oxo-λ6-sulfanyl)methyl]oxan-4-yl]methyl]-4-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-4,6-diamine;4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[[4-(methylsulfonylmethyl)oxan-4-yl]methyl]-4-N-(oxetan-3-yl)pyrimidine-4,6-diamine;2-[4-[[[5-fluoro-6-[methyl-[(4-pyrrol-1-ylphenyl)methyl]amino]pyrimidin-4-yl]amino]methyl]phenyl]acetamide?

4-N-cyclopropyl-5-fluoro-6-N-[[4-[(methyl-methylidene-oxo-λ6-sulfanyl)methyl]oxan-4-yl]methyl]-4-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-4,6-diamine;4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[[4-(methylsulfonylmethyl)oxan-4-yl]methyl]-4-N-(oxetan-3-yl)pyrimidine-4,6-diamine;2-[4-[[[5-fluoro-6-[methyl-[(4-pyrrol-1-ylphenyl)methyl]amino]pyrimidin-4-yl]amino]methyl]phenyl]acetamide has a molecular weight of 1487.70 g/mol, XLogP of 11.43, 28 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-cyclopropyl-5-fluoro-6-N-[[4-[(methyl-methylidene-oxo-λ6-sulfanyl)methyl]oxan-4-yl]methyl]-4-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-4,6-diamine;4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[[4-(methylsulfonylmethyl)oxan-4-yl]methyl]-4-N-(oxetan-3-yl)pyrimidine-4,6-diamine;2-[4-[[[5-fluoro-6-[methyl-[(4-pyrrol-1-ylphenyl)methyl]amino]pyrimidin-4-yl]amino]methyl]phenyl]acetamide is sourced from PubChem (CID 162181929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).