2-(2-aminopyrimidin-5-yl)-4-N-[1-[(3R)-3,5-dimethylpiperazin-1-yl]ethenyl]-6-morpholin-4-yl-4-N-(2,2,2-trifluoroethyl)pyrimidine-4,5-diamine

C22H31F3N10O — CID 163417785

About 2-(2-aminopyrimidin-5-yl)-4-N-[1-[(3R)-3,5-dimethylpiperazin-1-yl]ethenyl]-6-morpholin-4-yl-4-N-(2,2,2-trifluoroethyl)pyrimidine-4,5-diamine

2-(2-aminopyrimidin-5-yl)-4-N-[1-[(3R)-3,5-dimethylpiperazin-1-yl]ethenyl]-6-morpholin-4-yl-4-N-(2,2,2-trifluoroethyl)pyrimidine-4,5-diamine (PubChem CID 163417785) has the molecular formula C22H31F3N10O and a molecular weight of 508.55 g/mol. Its IUPAC name is 2-(2-aminopyrimidin-5-yl)-4-N-[1-[(3R)-3,5-dimethylpiperazin-1-yl]ethenyl]-6-morpholin-4-yl-4-N-(2,2,2-trifluoroethyl)pyrimidine-4,5-diamine.

Molecular Properties

• Compound Name: 2-(2-aminopyrimidin-5-yl)-4-N-[1-[(3R)-3,5-dimethylpiperazin-1-yl]ethenyl]-6-morpholin-4-yl-4-N-(2,2,2-trifluoroethyl)pyrimidine-4,5-diamine
• PubChem CID: 163417785
• Molecular Formula: C22H31F3N10O
• Molecular Weight: 508.55 g/mol
• Exact Mass: 508.26
• IUPAC Name: 2-(2-aminopyrimidin-5-yl)-4-N-[1-[(3R)-3,5-dimethylpiperazin-1-yl]ethenyl]-6-morpholin-4-yl-4-N-(2,2,2-trifluoroethyl)pyrimidine-4,5-diamine
• SMILES: C=C(N1CC(C)N[C@H](C)C1)N(CC(F)(F)F)c1nc(-c2cnc(N)nc2)nc(N2CCOCC2)c1N
• InChI: InChI=1S/C22H31F3N10O/c1-13-10-34(11-14(2)30-13)15(3)35(12-22(23,24)25)20-17(26)19(33-4-6-36-7-5-33)31-18(32-20)16-8-28-21(27)29-9-16/h8-9,13-14,30H,3-7,10-12,26H2,1-2H3,(H2,27,28,29)/t13-,14?/m1/s1
• InChIKey: AFXKNVOUXGSSGK-KWCCSABGSA-N
• XLogP: 1.46
• TPSA: 134.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.55
LogP ≤ 5	1.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-(2-aminopyrimidin-5-yl)-4-N-[1-[(3R)-3,5-dimethylpiperazin-1-yl]ethenyl]-6-morpholin-4-yl-4-N-(2,2,2-trifluoroethyl)pyrimidine-4,5-diamine?

The IUPAC name of 2-(2-aminopyrimidin-5-yl)-4-N-[1-[(3R)-3,5-dimethylpiperazin-1-yl]ethenyl]-6-morpholin-4-yl-4-N-(2,2,2-trifluoroethyl)pyrimidine-4,5-diamine (CID 163417785) is 2-(2-aminopyrimidin-5-yl)-4-N-[1-[(3R)-3,5-dimethylpiperazin-1-yl]ethenyl]-6-morpholin-4-yl-4-N-(2,2,2-trifluoroethyl)pyrimidine-4,5-diamine.

What is the SMILES notation for 2-(2-aminopyrimidin-5-yl)-4-N-[1-[(3R)-3,5-dimethylpiperazin-1-yl]ethenyl]-6-morpholin-4-yl-4-N-(2,2,2-trifluoroethyl)pyrimidine-4,5-diamine?

The canonical SMILES for 2-(2-aminopyrimidin-5-yl)-4-N-[1-[(3R)-3,5-dimethylpiperazin-1-yl]ethenyl]-6-morpholin-4-yl-4-N-(2,2,2-trifluoroethyl)pyrimidine-4,5-diamine is C=C(N1CC(C)N[C@H](C)C1)N(CC(F)(F)F)c1nc(-c2cnc(N)nc2)nc(N2CCOCC2)c1N.

What is the InChIKey of 2-(2-aminopyrimidin-5-yl)-4-N-[1-[(3R)-3,5-dimethylpiperazin-1-yl]ethenyl]-6-morpholin-4-yl-4-N-(2,2,2-trifluoroethyl)pyrimidine-4,5-diamine?

The InChIKey is AFXKNVOUXGSSGK-KWCCSABGSA-N. The full InChI is InChI=1S/C22H31F3N10O/c1-13-10-34(11-14(2)30-13)15(3)35(12-22(23,24)25)20-17(26)19(33-4-6-36-7-5-33)31-18(32-20)16-8-28-21(27)29-9-16/h8-9,13-14,30H,3-7,10-12,26H2,1-2H3,(H2,27,28,29)/t13-,14?/m1/s1.

What are the key properties of 2-(2-aminopyrimidin-5-yl)-4-N-[1-[(3R)-3,5-dimethylpiperazin-1-yl]ethenyl]-6-morpholin-4-yl-4-N-(2,2,2-trifluoroethyl)pyrimidine-4,5-diamine?

2-(2-aminopyrimidin-5-yl)-4-N-[1-[(3R)-3,5-dimethylpiperazin-1-yl]ethenyl]-6-morpholin-4-yl-4-N-(2,2,2-trifluoroethyl)pyrimidine-4,5-diamine has a molecular weight of 508.55 g/mol, XLogP of 1.46, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-aminopyrimidin-5-yl)-4-N-[1-[(3R)-3,5-dimethylpiperazin-1-yl]ethenyl]-6-morpholin-4-yl-4-N-(2,2,2-trifluoroethyl)pyrimidine-4,5-diamine is sourced from PubChem (CID 163417785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).