tert-butyl 4-[[6-[[4-(2-amino-2-oxoethyl)phenyl]methylamino]-5-fluoropyrimidin-4-yl]-cyclopropylamino]-4-[4-(trifluoromethyl)phenyl]butanoate;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

C104H121F12N19O10S2 — CID 159838906

About tert-butyl 4-[[6-[[4-(2-amino-2-oxoethyl)phenyl]methylamino]-5-fluoropyrimidin-4-yl]-cyclopropylamino]-4-[4-(trifluoromethyl)phenyl]butanoate;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

tert-butyl 4-[[6-[[4-(2-amino-2-oxoethyl)phenyl]methylamino]-5-fluoropyrimidin-4-yl]-cyclopropylamino]-4-[4-(trifluoromethyl)phenyl]butanoate;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 159838906) has the molecular formula C104H121F12N19O10S2 and a molecular weight of 2089.34 g/mol. Its IUPAC name is tert-butyl 4-[[6-[[4-(2-amino-2-oxoethyl)phenyl]methylamino]-5-fluoropyrimidin-4-yl]-cyclopropylamino]-4-[4-(trifluoromethyl)phenyl]butanoate;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: tert-butyl 4-[[6-[[4-(2-amino-2-oxoethyl)phenyl]methylamino]-5-fluoropyrimidin-4-yl]-cyclopropylamino]-4-[4-(trifluoromethyl)phenyl]butanoate;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: 159838906
• Molecular Formula: C104H121F12N19O10S2
• Molecular Weight: 2089.34 g/mol
• Exact Mass: 2087.88
• IUPAC Name: tert-butyl 4-[[6-[[4-(2-amino-2-oxoethyl)phenyl]methylamino]-5-fluoropyrimidin-4-yl]-cyclopropylamino]-4-[4-(trifluoromethyl)phenyl]butanoate;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(C)(C)OC(=O)CCC(c1ccc(C(F)(F)F)cc1)N(c1ncnc(NCc2ccc(CC(N)=O)cc2)c1F)C1CC1.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/C31H35F4N5O3.C25H25FN6O.C24H30F4N4O2S.C24H31F3N4O4S/c1-30(2,3)43-26(42)15-14-24(21-8-10-22(11-9-21)31(33,34)35)40(23-12-13-23)29-27(32)28(38-18-39-29)37-17-20-6-4-19(5-7-20)16-25(36)41;1-31(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/h4-11,18,23-24H,12-17H2,1-3H3,(H2,36,41)(H,37,38,39);2-13,17H,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: NOKWMIHVYJFLBI-UHFFFAOYSA-N
• XLogP: 17.53
• TPSA: 360.51 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 27
• Rotatable Bonds: 40
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2089.34
LogP ≤ 5	17.53
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[6-[[4-(2-amino-2-oxoethyl)phenyl]methylamino]-5-fluoropyrimidin-4-yl]-cyclopropylamino]-4-[4-(trifluoromethyl)phenyl]butanoate;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 tert-butyl 4-[[6-[[4-(2-amino-2-oxoethyl)phenyl]methylamino]-5-fluoropyrimidin-4-yl]-cyclopropylamino]-4-[4-(trifluoromethyl)phenyl]butanoate;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 159838906) is tert-butyl 4-[[6-[[4-(2-amino-2-oxoethyl)phenyl]methylamino]-5-fluoropyrimidin-4-yl]-cyclopropylamino]-4-[4-(trifluoromethyl)phenyl]butanoate;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 tert-butyl 4-[[6-[[4-(2-amino-2-oxoethyl)phenyl]methylamino]-5-fluoropyrimidin-4-yl]-cyclopropylamino]-4-[4-(trifluoromethyl)phenyl]butanoate;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 tert-butyl 4-[[6-[[4-(2-amino-2-oxoethyl)phenyl]methylamino]-5-fluoropyrimidin-4-yl]-cyclopropylamino]-4-[4-(trifluoromethyl)phenyl]butanoate;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(C)(C)OC(=O)CCC(c1ccc(C(F)(F)F)cc1)N(c1ncnc(NCc2ccc(CC(N)=O)cc2)c1F)C1CC1.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 tert-butyl 4-[[6-[[4-(2-amino-2-oxoethyl)phenyl]methylamino]-5-fluoropyrimidin-4-yl]-cyclopropylamino]-4-[4-(trifluoromethyl)phenyl]butanoate;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 NOKWMIHVYJFLBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35F4N5O3.C25H25FN6O.C24H30F4N4O2S.C24H31F3N4O4S/c1-30(2,3)43-26(42)15-14-24(21-8-10-22(11-9-21)31(33,34)35)40(23-12-13-23)29-27(32)28(38-18-39-29)37-17-20-6-4-19(5-7-20)16-25(36)41;1-31(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/h4-11,18,23-24H,12-17H2,1-3H3,(H2,36,41)(H,37,38,39);2-13,17H,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 tert-butyl 4-[[6-[[4-(2-amino-2-oxoethyl)phenyl]methylamino]-5-fluoropyrimidin-4-yl]-cyclopropylamino]-4-[4-(trifluoromethyl)phenyl]butanoate;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?

tert-butyl 4-[[6-[[4-(2-amino-2-oxoethyl)phenyl]methylamino]-5-fluoropyrimidin-4-yl]-cyclopropylamino]-4-[4-(trifluoromethyl)phenyl]butanoate;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 2089.34 g/mol, XLogP of 17.53, 40 rotatable bonds, 6 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[6-[[4-(2-amino-2-oxoethyl)phenyl]methylamino]-5-fluoropyrimidin-4-yl]-cyclopropylamino]-4-[4-(trifluoromethyl)phenyl]butanoate;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 159838906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).