6-N-benzyl-4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoropyrimidine-4,6-diamine;4-[[[6-[cyclopropyl-[[4-(1,1-difluoroethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]benzonitrile;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[(2-methoxy-4-pyridinyl)methyl]pyrimidine-4,6-diamine;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[[4-(methylsulfonylmethyl)phenyl]methyl]pyrimidine-4,6-diamine

C95H96F12N18O3S — CID 161365051

About 6-N-benzyl-4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoropyrimidine-4,6-diamine;4-[[[6-[cyclopropyl-[[4-(1,1-difluoroethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]benzonitrile;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[(2-methoxy-4-pyridinyl)methyl]pyrimidine-4,6-diamine;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[[4-(methylsulfonylmethyl)phenyl]methyl]pyrimidine-4,6-diamine

6-N-benzyl-4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoropyrimidine-4,6-diamine;4-[[[6-[cyclopropyl-[[4-(1,1-difluoroethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]benzonitrile;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[(2-methoxy-4-pyridinyl)methyl]pyrimidine-4,6-diamine;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[[4-(methylsulfonylmethyl)phenyl]methyl]pyrimidine-4,6-diamine (PubChem CID 161365051) has the molecular formula C95H96F12N18O3S and a molecular weight of 1797.98 g/mol. Its IUPAC name is 6-N-benzyl-4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoropyrimidine-4,6-diamine;4-[[[6-[cyclopropyl-[[4-(1,1-difluoroethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]benzonitrile;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[(2-methoxy-4-pyridinyl)methyl]pyrimidine-4,6-diamine;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[[4-(methylsulfonylmethyl)phenyl]methyl]pyrimidine-4,6-diamine.

Molecular Properties

• Compound Name: 6-N-benzyl-4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoropyrimidine-4,6-diamine;4-[[[6-[cyclopropyl-[[4-(1,1-difluoroethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]benzonitrile;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[(2-methoxy-4-pyridinyl)methyl]pyrimidine-4,6-diamine;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[[4-(methylsulfonylmethyl)phenyl]methyl]pyrimidine-4,6-diamine
• PubChem CID: 161365051
• Molecular Formula: C95H96F12N18O3S
• Molecular Weight: 1797.98 g/mol
• Exact Mass: 1796.74
• IUPAC Name: 6-N-benzyl-4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoropyrimidine-4,6-diamine;4-[[[6-[cyclopropyl-[[4-(1,1-difluoroethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]benzonitrile;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[(2-methoxy-4-pyridinyl)methyl]pyrimidine-4,6-diamine;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[[4-(methylsulfonylmethyl)phenyl]methyl]pyrimidine-4,6-diamine
• SMILES: CC(F)(F)c1ccc(CN(c2ncnc(NCc3ccc(C#N)cc3)c2F)C2CC2)cc1.CC(F)(F)c1ccc(CN(c2ncnc(NCc3ccc(CS(C)(=O)=O)cc3)c2F)C2CC2)cc1.CC(F)(F)c1ccc(CN(c2ncnc(NCc3ccccc3)c2F)C2CC2)cc1.COc1cc(CNc2ncnc(N(Cc3ccc(C(C)(F)F)cc3)C3CC3)c2F)ccn1
• InChI: InChI=1S/C25H27F3N4O2S.C24H22F3N5.C23H24F3N5O.C23H23F3N4/c1-25(27,28)20-9-7-18(8-10-20)14-32(21-11-12-21)24-22(26)23(30-16-31-24)29-13-17-3-5-19(6-4-17)15-35(2,33)34;1-24(26,27)19-8-6-18(7-9-19)14-32(20-10-11-20)23-21(25)22(30-15-31-23)29-13-17-4-2-16(12-28)3-5-17;1-23(25,26)17-5-3-15(4-6-17)13-31(18-7-8-18)22-20(24)21(29-14-30-22)28-12-16-9-10-27-19(11-16)32-2;1-23(25,26)18-9-7-17(8-10-18)14-30(19-11-12-19)22-20(24)21(28-15-29-22)27-13-16-5-3-2-4-6-16/h3-10,16,21H,11-15H2,1-2H3,(H,29,30,31);2-9,15,20H,10-11,13-14H2,1H3,(H,29,30,31);3-6,9-11,14,18H,7-8,12-13H2,1-2H3,(H,28,29,30);2-10,15,19H,11-14H2,1H3,(H,27,28,29)
• InChIKey: VPRWYKGPYROHOX-UHFFFAOYSA-N
• XLogP: 20.85
• TPSA: 244.25 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 21
• Rotatable Bonds: 35
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1797.98
LogP ≤ 5	20.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of 6-N-benzyl-4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoropyrimidine-4,6-diamine;4-[[[6-[cyclopropyl-[[4-(1,1-difluoroethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]benzonitrile;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[(2-methoxy-4-pyridinyl)methyl]pyrimidine-4,6-diamine;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[[4-(methylsulfonylmethyl)phenyl]methyl]pyrimidine-4,6-diamine?

The IUPAC name of 6-N-benzyl-4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoropyrimidine-4,6-diamine;4-[[[6-[cyclopropyl-[[4-(1,1-difluoroethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]benzonitrile;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[(2-methoxy-4-pyridinyl)methyl]pyrimidine-4,6-diamine;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[[4-(methylsulfonylmethyl)phenyl]methyl]pyrimidine-4,6-diamine (CID 161365051) is 6-N-benzyl-4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoropyrimidine-4,6-diamine;4-[[[6-[cyclopropyl-[[4-(1,1-difluoroethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]benzonitrile;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[(2-methoxy-4-pyridinyl)methyl]pyrimidine-4,6-diamine;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[[4-(methylsulfonylmethyl)phenyl]methyl]pyrimidine-4,6-diamine.

What is the SMILES notation for 6-N-benzyl-4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoropyrimidine-4,6-diamine;4-[[[6-[cyclopropyl-[[4-(1,1-difluoroethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]benzonitrile;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[(2-methoxy-4-pyridinyl)methyl]pyrimidine-4,6-diamine;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[[4-(methylsulfonylmethyl)phenyl]methyl]pyrimidine-4,6-diamine?

The canonical SMILES for 6-N-benzyl-4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoropyrimidine-4,6-diamine;4-[[[6-[cyclopropyl-[[4-(1,1-difluoroethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]benzonitrile;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[(2-methoxy-4-pyridinyl)methyl]pyrimidine-4,6-diamine;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[[4-(methylsulfonylmethyl)phenyl]methyl]pyrimidine-4,6-diamine is CC(F)(F)c1ccc(CN(c2ncnc(NCc3ccc(C#N)cc3)c2F)C2CC2)cc1.CC(F)(F)c1ccc(CN(c2ncnc(NCc3ccc(CS(C)(=O)=O)cc3)c2F)C2CC2)cc1.CC(F)(F)c1ccc(CN(c2ncnc(NCc3ccccc3)c2F)C2CC2)cc1.COc1cc(CNc2ncnc(N(Cc3ccc(C(C)(F)F)cc3)C3CC3)c2F)ccn1.

What is the InChIKey of 6-N-benzyl-4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoropyrimidine-4,6-diamine;4-[[[6-[cyclopropyl-[[4-(1,1-difluoroethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]benzonitrile;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[(2-methoxy-4-pyridinyl)methyl]pyrimidine-4,6-diamine;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[[4-(methylsulfonylmethyl)phenyl]methyl]pyrimidine-4,6-diamine?

The InChIKey is VPRWYKGPYROHOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N4O2S.C24H22F3N5.C23H24F3N5O.C23H23F3N4/c1-25(27,28)20-9-7-18(8-10-20)14-32(21-11-12-21)24-22(26)23(30-16-31-24)29-13-17-3-5-19(6-4-17)15-35(2,33)34;1-24(26,27)19-8-6-18(7-9-19)14-32(20-10-11-20)23-21(25)22(30-15-31-23)29-13-17-4-2-16(12-28)3-5-17;1-23(25,26)17-5-3-15(4-6-17)13-31(18-7-8-18)22-20(24)21(29-14-30-22)28-12-16-9-10-27-19(11-16)32-2;1-23(25,26)18-9-7-17(8-10-18)14-30(19-11-12-19)22-20(24)21(28-15-29-22)27-13-16-5-3-2-4-6-16/h3-10,16,21H,11-15H2,1-2H3,(H,29,30,31);2-9,15,20H,10-11,13-14H2,1H3,(H,29,30,31);3-6,9-11,14,18H,7-8,12-13H2,1-2H3,(H,28,29,30);2-10,15,19H,11-14H2,1H3,(H,27,28,29).

What are the key properties of 6-N-benzyl-4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoropyrimidine-4,6-diamine;4-[[[6-[cyclopropyl-[[4-(1,1-difluoroethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]benzonitrile;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[(2-methoxy-4-pyridinyl)methyl]pyrimidine-4,6-diamine;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[[4-(methylsulfonylmethyl)phenyl]methyl]pyrimidine-4,6-diamine?

6-N-benzyl-4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoropyrimidine-4,6-diamine;4-[[[6-[cyclopropyl-[[4-(1,1-difluoroethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]benzonitrile;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[(2-methoxy-4-pyridinyl)methyl]pyrimidine-4,6-diamine;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[[4-(methylsulfonylmethyl)phenyl]methyl]pyrimidine-4,6-diamine has a molecular weight of 1797.98 g/mol, XLogP of 20.85, 35 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 6-N-benzyl-4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoropyrimidine-4,6-diamine;4-[[[6-[cyclopropyl-[[4-(1,1-difluoroethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]benzonitrile;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[(2-methoxy-4-pyridinyl)methyl]pyrimidine-4,6-diamine;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[[4-(methylsulfonylmethyl)phenyl]methyl]pyrimidine-4,6-diamine is sourced from PubChem (CID 161365051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).