6-N-[[4-(2-aminoprop-2-enyl)phenyl]methyl]-4-N-cyclopropyl-5-fluoro-4-N-[(4-propan-2-ylphenyl)methyl]pyrimidine-4,6-diamine;tert-butyl N-[2-[[6-[[4-(2-amino-2-oxoethyl)phenyl]methylamino]-5-fluoropyrimidin-4-yl]-cyclopropylamino]-2-[4-(trifluoromethyl)phenyl]ethyl]carbamate;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;2-[4-[[[5-fluoro-6-[methyl-[(4-pyrrol-1-ylphenyl)methyl]amino]pyrimidin-4-yl]amino]methyl]phenyl]acetamide

C106H121F10N21O6S — CID 159685803

About 6-N-[[4-(2-aminoprop-2-enyl)phenyl]methyl]-4-N-cyclopropyl-5-fluoro-4-N-[(4-propan-2-ylphenyl)methyl]pyrimidine-4,6-diamine;tert-butyl N-[2-[[6-[[4-(2-amino-2-oxoethyl)phenyl]methylamino]-5-fluoropyrimidin-4-yl]-cyclopropylamino]-2-[4-(trifluoromethyl)phenyl]ethyl]carbamate;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;2-[4-[[[5-fluoro-6-[methyl-[(4-pyrrol-1-ylphenyl)methyl]amino]pyrimidin-4-yl]amino]methyl]phenyl]acetamide

6-N-[[4-(2-aminoprop-2-enyl)phenyl]methyl]-4-N-cyclopropyl-5-fluoro-4-N-[(4-propan-2-ylphenyl)methyl]pyrimidine-4,6-diamine;tert-butyl N-[2-[[6-[[4-(2-amino-2-oxoethyl)phenyl]methylamino]-5-fluoropyrimidin-4-yl]-cyclopropylamino]-2-[4-(trifluoromethyl)phenyl]ethyl]carbamate;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;2-[4-[[[5-fluoro-6-[methyl-[(4-pyrrol-1-ylphenyl)methyl]amino]pyrimidin-4-yl]amino]methyl]phenyl]acetamide (PubChem CID 159685803) has the molecular formula C106H121F10N21O6S and a molecular weight of 2007.32 g/mol. Its IUPAC name is 6-N-[[4-(2-aminoprop-2-enyl)phenyl]methyl]-4-N-cyclopropyl-5-fluoro-4-N-[(4-propan-2-ylphenyl)methyl]pyrimidine-4,6-diamine;tert-butyl N-[2-[[6-[[4-(2-amino-2-oxoethyl)phenyl]methylamino]-5-fluoropyrimidin-4-yl]-cyclopropylamino]-2-[4-(trifluoromethyl)phenyl]ethyl]carbamate;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;2-[4-[[[5-fluoro-6-[methyl-[(4-pyrrol-1-ylphenyl)methyl]amino]pyrimidin-4-yl]amino]methyl]phenyl]acetamide.

Molecular Properties

• Compound Name: 6-N-[[4-(2-aminoprop-2-enyl)phenyl]methyl]-4-N-cyclopropyl-5-fluoro-4-N-[(4-propan-2-ylphenyl)methyl]pyrimidine-4,6-diamine;tert-butyl N-[2-[[6-[[4-(2-amino-2-oxoethyl)phenyl]methylamino]-5-fluoropyrimidin-4-yl]-cyclopropylamino]-2-[4-(trifluoromethyl)phenyl]ethyl]carbamate;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;2-[4-[[[5-fluoro-6-[methyl-[(4-pyrrol-1-ylphenyl)methyl]amino]pyrimidin-4-yl]amino]methyl]phenyl]acetamide
• PubChem CID: 159685803
• Molecular Formula: C106H121F10N21O6S
• Molecular Weight: 2007.32 g/mol
• Exact Mass: 2005.94
• IUPAC Name: 6-N-[[4-(2-aminoprop-2-enyl)phenyl]methyl]-4-N-cyclopropyl-5-fluoro-4-N-[(4-propan-2-ylphenyl)methyl]pyrimidine-4,6-diamine;tert-butyl N-[2-[[6-[[4-(2-amino-2-oxoethyl)phenyl]methylamino]-5-fluoropyrimidin-4-yl]-cyclopropylamino]-2-[4-(trifluoromethyl)phenyl]ethyl]carbamate;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;2-[4-[[[5-fluoro-6-[methyl-[(4-pyrrol-1-ylphenyl)methyl]amino]pyrimidin-4-yl]amino]methyl]phenyl]acetamide
• SMILES: C=C(N)Cc1ccc(CNc2ncnc(N(Cc3ccc(C(C)C)cc3)C3CC3)c2F)cc1.C=S(C)(=O)CC1(CNc2ncnc(N(Cc3ccc(C(F)(F)F)cc3)C3CC3)c2F)CCOCC1.CC(C)(C)OC(=O)NCC(c1ccc(C(F)(F)F)cc1)N(c1ncnc(NCc2ccc(CC(N)=O)cc2)c1F)C1CC1.CN(Cc1ccc(-n2cccc2)cc1)c1ncnc(NCc2ccc(CC(N)=O)cc2)c1F
• InChI: InChI=1S/C30H34F4N6O3.C27H32FN5.C25H25FN6O.C24H30F4N4O2S/c1-29(2,3)43-28(42)37-16-23(20-8-10-21(11-9-20)30(32,33)34)40(22-12-13-22)27-25(31)26(38-17-39-27)36-15-19-6-4-18(5-7-19)14-24(35)41;1-18(2)23-10-8-22(9-11-23)16-33(24-12-13-24)27-25(28)26(31-17-32-27)30-15-21-6-4-20(5-7-21)14-19(3)29;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/h4-11,17,22-23H,12-16H2,1-3H3,(H2,35,41)(H,37,42)(H,36,38,39);4-11,17-18,24H,3,12-16,29H2,1-2H3,(H,30,31,32);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)
• InChIKey: MVTVLDUHVZQIDD-UHFFFAOYSA-N
• XLogP: 19.09
• TPSA: 345.96 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 24
• Rotatable Bonds: 39
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2007.32
LogP ≤ 5	19.09
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-N-[[4-(2-aminoprop-2-enyl)phenyl]methyl]-4-N-cyclopropyl-5-fluoro-4-N-[(4-propan-2-ylphenyl)methyl]pyrimidine-4,6-diamine;tert-butyl N-[2-[[6-[[4-(2-amino-2-oxoethyl)phenyl]methylamino]-5-fluoropyrimidin-4-yl]-cyclopropylamino]-2-[4-(trifluoromethyl)phenyl]ethyl]carbamate;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;2-[4-[[[5-fluoro-6-[methyl-[(4-pyrrol-1-ylphenyl)methyl]amino]pyrimidin-4-yl]amino]methyl]phenyl]acetamide?

The IUPAC name of 6-N-[[4-(2-aminoprop-2-enyl)phenyl]methyl]-4-N-cyclopropyl-5-fluoro-4-N-[(4-propan-2-ylphenyl)methyl]pyrimidine-4,6-diamine;tert-butyl N-[2-[[6-[[4-(2-amino-2-oxoethyl)phenyl]methylamino]-5-fluoropyrimidin-4-yl]-cyclopropylamino]-2-[4-(trifluoromethyl)phenyl]ethyl]carbamate;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;2-[4-[[[5-fluoro-6-[methyl-[(4-pyrrol-1-ylphenyl)methyl]amino]pyrimidin-4-yl]amino]methyl]phenyl]acetamide (CID 159685803) is 6-N-[[4-(2-aminoprop-2-enyl)phenyl]methyl]-4-N-cyclopropyl-5-fluoro-4-N-[(4-propan-2-ylphenyl)methyl]pyrimidine-4,6-diamine;tert-butyl N-[2-[[6-[[4-(2-amino-2-oxoethyl)phenyl]methylamino]-5-fluoropyrimidin-4-yl]-cyclopropylamino]-2-[4-(trifluoromethyl)phenyl]ethyl]carbamate;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;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 6-N-[[4-(2-aminoprop-2-enyl)phenyl]methyl]-4-N-cyclopropyl-5-fluoro-4-N-[(4-propan-2-ylphenyl)methyl]pyrimidine-4,6-diamine;tert-butyl N-[2-[[6-[[4-(2-amino-2-oxoethyl)phenyl]methylamino]-5-fluoropyrimidin-4-yl]-cyclopropylamino]-2-[4-(trifluoromethyl)phenyl]ethyl]carbamate;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;2-[4-[[[5-fluoro-6-[methyl-[(4-pyrrol-1-ylphenyl)methyl]amino]pyrimidin-4-yl]amino]methyl]phenyl]acetamide?

The canonical SMILES for 6-N-[[4-(2-aminoprop-2-enyl)phenyl]methyl]-4-N-cyclopropyl-5-fluoro-4-N-[(4-propan-2-ylphenyl)methyl]pyrimidine-4,6-diamine;tert-butyl N-[2-[[6-[[4-(2-amino-2-oxoethyl)phenyl]methylamino]-5-fluoropyrimidin-4-yl]-cyclopropylamino]-2-[4-(trifluoromethyl)phenyl]ethyl]carbamate;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;2-[4-[[[5-fluoro-6-[methyl-[(4-pyrrol-1-ylphenyl)methyl]amino]pyrimidin-4-yl]amino]methyl]phenyl]acetamide is C=C(N)Cc1ccc(CNc2ncnc(N(Cc3ccc(C(C)C)cc3)C3CC3)c2F)cc1.C=S(C)(=O)CC1(CNc2ncnc(N(Cc3ccc(C(F)(F)F)cc3)C3CC3)c2F)CCOCC1.CC(C)(C)OC(=O)NCC(c1ccc(C(F)(F)F)cc1)N(c1ncnc(NCc2ccc(CC(N)=O)cc2)c1F)C1CC1.CN(Cc1ccc(-n2cccc2)cc1)c1ncnc(NCc2ccc(CC(N)=O)cc2)c1F.

What is the InChIKey of 6-N-[[4-(2-aminoprop-2-enyl)phenyl]methyl]-4-N-cyclopropyl-5-fluoro-4-N-[(4-propan-2-ylphenyl)methyl]pyrimidine-4,6-diamine;tert-butyl N-[2-[[6-[[4-(2-amino-2-oxoethyl)phenyl]methylamino]-5-fluoropyrimidin-4-yl]-cyclopropylamino]-2-[4-(trifluoromethyl)phenyl]ethyl]carbamate;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;2-[4-[[[5-fluoro-6-[methyl-[(4-pyrrol-1-ylphenyl)methyl]amino]pyrimidin-4-yl]amino]methyl]phenyl]acetamide?

The InChIKey is MVTVLDUHVZQIDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F4N6O3.C27H32FN5.C25H25FN6O.C24H30F4N4O2S/c1-29(2,3)43-28(42)37-16-23(20-8-10-21(11-9-20)30(32,33)34)40(22-12-13-22)27-25(31)26(38-17-39-27)36-15-19-6-4-18(5-7-19)14-24(35)41;1-18(2)23-10-8-22(9-11-23)16-33(24-12-13-24)27-25(28)26(31-17-32-27)30-15-21-6-4-20(5-7-21)14-19(3)29;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/h4-11,17,22-23H,12-16H2,1-3H3,(H2,35,41)(H,37,42)(H,36,38,39);4-11,17-18,24H,3,12-16,29H2,1-2H3,(H,30,31,32);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).

What are the key properties of 6-N-[[4-(2-aminoprop-2-enyl)phenyl]methyl]-4-N-cyclopropyl-5-fluoro-4-N-[(4-propan-2-ylphenyl)methyl]pyrimidine-4,6-diamine;tert-butyl N-[2-[[6-[[4-(2-amino-2-oxoethyl)phenyl]methylamino]-5-fluoropyrimidin-4-yl]-cyclopropylamino]-2-[4-(trifluoromethyl)phenyl]ethyl]carbamate;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;2-[4-[[[5-fluoro-6-[methyl-[(4-pyrrol-1-ylphenyl)methyl]amino]pyrimidin-4-yl]amino]methyl]phenyl]acetamide?

6-N-[[4-(2-aminoprop-2-enyl)phenyl]methyl]-4-N-cyclopropyl-5-fluoro-4-N-[(4-propan-2-ylphenyl)methyl]pyrimidine-4,6-diamine;tert-butyl N-[2-[[6-[[4-(2-amino-2-oxoethyl)phenyl]methylamino]-5-fluoropyrimidin-4-yl]-cyclopropylamino]-2-[4-(trifluoromethyl)phenyl]ethyl]carbamate;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;2-[4-[[[5-fluoro-6-[methyl-[(4-pyrrol-1-ylphenyl)methyl]amino]pyrimidin-4-yl]amino]methyl]phenyl]acetamide has a molecular weight of 2007.32 g/mol, XLogP of 19.09, 39 rotatable bonds, 8 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 6-N-[[4-(2-aminoprop-2-enyl)phenyl]methyl]-4-N-cyclopropyl-5-fluoro-4-N-[(4-propan-2-ylphenyl)methyl]pyrimidine-4,6-diamine;tert-butyl N-[2-[[6-[[4-(2-amino-2-oxoethyl)phenyl]methylamino]-5-fluoropyrimidin-4-yl]-cyclopropylamino]-2-[4-(trifluoromethyl)phenyl]ethyl]carbamate;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;2-[4-[[[5-fluoro-6-[methyl-[(4-pyrrol-1-ylphenyl)methyl]amino]pyrimidin-4-yl]amino]methyl]phenyl]acetamide is sourced from PubChem (CID 159685803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).