5-[4-(4-chlorophenyl)piperazin-1-yl]pyrimidine-2,4-diamine;5-[4-[6-(1,1-difluoroethyl)-3-pyridinyl]piperazin-1-yl]pyrimidine-2,4-diamine

C29H36ClF2N13 — CID 157062506

About 5-[4-(4-chlorophenyl)piperazin-1-yl]pyrimidine-2,4-diamine;5-[4-[6-(1,1-difluoroethyl)-3-pyridinyl]piperazin-1-yl]pyrimidine-2,4-diamine

5-[4-(4-chlorophenyl)piperazin-1-yl]pyrimidine-2,4-diamine;5-[4-[6-(1,1-difluoroethyl)-3-pyridinyl]piperazin-1-yl]pyrimidine-2,4-diamine (PubChem CID 157062506) has the molecular formula C29H36ClF2N13 and a molecular weight of 640.15 g/mol. Its IUPAC name is 5-[4-(4-chlorophenyl)piperazin-1-yl]pyrimidine-2,4-diamine;5-[4-[6-(1,1-difluoroethyl)-3-pyridinyl]piperazin-1-yl]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 5-[4-(4-chlorophenyl)piperazin-1-yl]pyrimidine-2,4-diamine;5-[4-[6-(1,1-difluoroethyl)-3-pyridinyl]piperazin-1-yl]pyrimidine-2,4-diamine
• PubChem CID: 157062506
• Molecular Formula: C29H36ClF2N13
• Molecular Weight: 640.15 g/mol
• Exact Mass: 639.29
• IUPAC Name: 5-[4-(4-chlorophenyl)piperazin-1-yl]pyrimidine-2,4-diamine;5-[4-[6-(1,1-difluoroethyl)-3-pyridinyl]piperazin-1-yl]pyrimidine-2,4-diamine
• SMILES: CC(F)(F)c1ccc(N2CCN(c3cnc(N)nc3N)CC2)cn1.Nc1ncc(N2CCN(c3ccc(Cl)cc3)CC2)c(N)n1
• InChI: InChI=1S/C15H19F2N7.C14H17ClN6/c1-15(16,17)12-3-2-10(8-20-12)23-4-6-24(7-5-23)11-9-21-14(19)22-13(11)18;15-10-1-3-11(4-2-10)20-5-7-21(8-6-20)12-9-18-14(17)19-13(12)16/h2-3,8-9H,4-7H2,1H3,(H4,18,19,21,22);1-4,9H,5-8H2,(H4,16,17,18,19)
• InChIKey: ABMKARHPALZQJW-UHFFFAOYSA-N
• XLogP: 3.10
• TPSA: 181.49 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.15
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-chlorophenyl)piperazin-1-yl]pyrimidine-2,4-diamine;5-[4-[6-(1,1-difluoroethyl)-3-pyridinyl]piperazin-1-yl]pyrimidine-2,4-diamine?

The IUPAC name of 5-[4-(4-chlorophenyl)piperazin-1-yl]pyrimidine-2,4-diamine;5-[4-[6-(1,1-difluoroethyl)-3-pyridinyl]piperazin-1-yl]pyrimidine-2,4-diamine (CID 157062506) is 5-[4-(4-chlorophenyl)piperazin-1-yl]pyrimidine-2,4-diamine;5-[4-[6-(1,1-difluoroethyl)-3-pyridinyl]piperazin-1-yl]pyrimidine-2,4-diamine.

What is the SMILES notation for 5-[4-(4-chlorophenyl)piperazin-1-yl]pyrimidine-2,4-diamine;5-[4-[6-(1,1-difluoroethyl)-3-pyridinyl]piperazin-1-yl]pyrimidine-2,4-diamine?

The canonical SMILES for 5-[4-(4-chlorophenyl)piperazin-1-yl]pyrimidine-2,4-diamine;5-[4-[6-(1,1-difluoroethyl)-3-pyridinyl]piperazin-1-yl]pyrimidine-2,4-diamine is CC(F)(F)c1ccc(N2CCN(c3cnc(N)nc3N)CC2)cn1.Nc1ncc(N2CCN(c3ccc(Cl)cc3)CC2)c(N)n1.

What is the InChIKey of 5-[4-(4-chlorophenyl)piperazin-1-yl]pyrimidine-2,4-diamine;5-[4-[6-(1,1-difluoroethyl)-3-pyridinyl]piperazin-1-yl]pyrimidine-2,4-diamine?

The InChIKey is ABMKARHPALZQJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F2N7.C14H17ClN6/c1-15(16,17)12-3-2-10(8-20-12)23-4-6-24(7-5-23)11-9-21-14(19)22-13(11)18;15-10-1-3-11(4-2-10)20-5-7-21(8-6-20)12-9-18-14(17)19-13(12)16/h2-3,8-9H,4-7H2,1H3,(H4,18,19,21,22);1-4,9H,5-8H2,(H4,16,17,18,19).

What are the key properties of 5-[4-(4-chlorophenyl)piperazin-1-yl]pyrimidine-2,4-diamine;5-[4-[6-(1,1-difluoroethyl)-3-pyridinyl]piperazin-1-yl]pyrimidine-2,4-diamine?

5-[4-(4-chlorophenyl)piperazin-1-yl]pyrimidine-2,4-diamine;5-[4-[6-(1,1-difluoroethyl)-3-pyridinyl]piperazin-1-yl]pyrimidine-2,4-diamine has a molecular weight of 640.15 g/mol, XLogP of 3.10, 5 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-(4-chlorophenyl)piperazin-1-yl]pyrimidine-2,4-diamine;5-[4-[6-(1,1-difluoroethyl)-3-pyridinyl]piperazin-1-yl]pyrimidine-2,4-diamine is sourced from PubChem (CID 157062506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).