4-N-[2-(5-chloro-2,4-difluorophenyl)pyrimidin-4-yl]-2-N-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]pyrimidine-2,4-diamine

C29H29ClF2N8 — CID 166035650

About 4-N-[2-(5-chloro-2,4-difluorophenyl)pyrimidin-4-yl]-2-N-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]pyrimidine-2,4-diamine

4-N-[2-(5-chloro-2,4-difluorophenyl)pyrimidin-4-yl]-2-N-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]pyrimidine-2,4-diamine (PubChem CID 166035650) has the molecular formula C29H29ClF2N8 and a molecular weight of 563.06 g/mol. Its IUPAC name is 4-N-[2-(5-chloro-2,4-difluorophenyl)pyrimidin-4-yl]-2-N-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 4-N-[2-(5-chloro-2,4-difluorophenyl)pyrimidin-4-yl]-2-N-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]pyrimidine-2,4-diamine
• PubChem CID: 166035650
• Molecular Formula: C29H29ClF2N8
• Molecular Weight: 563.06 g/mol
• Exact Mass: 562.22
• IUPAC Name: 4-N-[2-(5-chloro-2,4-difluorophenyl)pyrimidin-4-yl]-2-N-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]pyrimidine-2,4-diamine
• SMILES: Fc1cc(F)c(-c2nccc(Nc3ccnc(Nc4ccc(N5CCC(N6CCCC6)CC5)cc4)n3)n2)cc1Cl
• InChI: InChI=1S/C29H29ClF2N8/c30-23-17-22(24(31)18-25(23)32)28-33-11-7-26(37-28)36-27-8-12-34-29(38-27)35-19-3-5-20(6-4-19)40-15-9-21(10-16-40)39-13-1-2-14-39/h3-8,11-12,17-18,21H,1-2,9-10,13-16H2,(H2,33,34,35,36,37,38)
• InChIKey: JIMQXPAKJBOZIK-UHFFFAOYSA-N
• XLogP: 6.42
• TPSA: 82.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.06
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-N-[2-(5-chloro-2,4-difluorophenyl)pyrimidin-4-yl]-2-N-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]pyrimidine-2,4-diamine?

The IUPAC name of 4-N-[2-(5-chloro-2,4-difluorophenyl)pyrimidin-4-yl]-2-N-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]pyrimidine-2,4-diamine (CID 166035650) is 4-N-[2-(5-chloro-2,4-difluorophenyl)pyrimidin-4-yl]-2-N-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]pyrimidine-2,4-diamine.

What is the SMILES notation for 4-N-[2-(5-chloro-2,4-difluorophenyl)pyrimidin-4-yl]-2-N-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]pyrimidine-2,4-diamine?

The canonical SMILES for 4-N-[2-(5-chloro-2,4-difluorophenyl)pyrimidin-4-yl]-2-N-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]pyrimidine-2,4-diamine is Fc1cc(F)c(-c2nccc(Nc3ccnc(Nc4ccc(N5CCC(N6CCCC6)CC5)cc4)n3)n2)cc1Cl.

What is the InChIKey of 4-N-[2-(5-chloro-2,4-difluorophenyl)pyrimidin-4-yl]-2-N-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]pyrimidine-2,4-diamine?

The InChIKey is JIMQXPAKJBOZIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClF2N8/c30-23-17-22(24(31)18-25(23)32)28-33-11-7-26(37-28)36-27-8-12-34-29(38-27)35-19-3-5-20(6-4-19)40-15-9-21(10-16-40)39-13-1-2-14-39/h3-8,11-12,17-18,21H,1-2,9-10,13-16H2,(H2,33,34,35,36,37,38).

What are the key properties of 4-N-[2-(5-chloro-2,4-difluorophenyl)pyrimidin-4-yl]-2-N-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]pyrimidine-2,4-diamine?

4-N-[2-(5-chloro-2,4-difluorophenyl)pyrimidin-4-yl]-2-N-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]pyrimidine-2,4-diamine has a molecular weight of 563.06 g/mol, XLogP of 6.42, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-[2-(5-chloro-2,4-difluorophenyl)pyrimidin-4-yl]-2-N-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 166035650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).