1-N-(3,3-dimethylcyclopentyl)-5-[2-[[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-3-fluorobenzene-1,2-diamine

C29H38F2N8 — CID 146243127

About 1-N-(3,3-dimethylcyclopentyl)-5-[2-[[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-3-fluorobenzene-1,2-diamine

1-N-(3,3-dimethylcyclopentyl)-5-[2-[[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-3-fluorobenzene-1,2-diamine (PubChem CID 146243127) has the molecular formula C29H38F2N8 and a molecular weight of 536.68 g/mol. Its IUPAC name is 1-N-(3,3-dimethylcyclopentyl)-5-[2-[[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-3-fluorobenzene-1,2-diamine.

Molecular Properties

• Compound Name: 1-N-(3,3-dimethylcyclopentyl)-5-[2-[[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-3-fluorobenzene-1,2-diamine
• PubChem CID: 146243127
• Molecular Formula: C29H38F2N8
• Molecular Weight: 536.68 g/mol
• Exact Mass: 536.32
• IUPAC Name: 1-N-(3,3-dimethylcyclopentyl)-5-[2-[[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-3-fluorobenzene-1,2-diamine
• SMILES: CCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4cc(F)c(N)c(NC5CCC(C)(C)C5)c4)n3)nc2)CC1
• InChI: InChI=1S/C29H38F2N8/c1-4-38-9-11-39(12-10-38)18-19-5-6-25(33-16-19)36-28-34-17-23(31)27(37-28)20-13-22(30)26(32)24(14-20)35-21-7-8-29(2,3)15-21/h5-6,13-14,16-17,21,35H,4,7-12,15,18,32H2,1-3H3,(H,33,34,36,37)
• InChIKey: CMSXAPDDOVJBHV-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 95.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.68
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-N-(3,3-dimethylcyclopentyl)-5-[2-[[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-3-fluorobenzene-1,2-diamine?

The IUPAC name of 1-N-(3,3-dimethylcyclopentyl)-5-[2-[[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-3-fluorobenzene-1,2-diamine (CID 146243127) is 1-N-(3,3-dimethylcyclopentyl)-5-[2-[[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-3-fluorobenzene-1,2-diamine.

What is the SMILES notation for 1-N-(3,3-dimethylcyclopentyl)-5-[2-[[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-3-fluorobenzene-1,2-diamine?

The canonical SMILES for 1-N-(3,3-dimethylcyclopentyl)-5-[2-[[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-3-fluorobenzene-1,2-diamine is CCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4cc(F)c(N)c(NC5CCC(C)(C)C5)c4)n3)nc2)CC1.

What is the InChIKey of 1-N-(3,3-dimethylcyclopentyl)-5-[2-[[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-3-fluorobenzene-1,2-diamine?

The InChIKey is CMSXAPDDOVJBHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38F2N8/c1-4-38-9-11-39(12-10-38)18-19-5-6-25(33-16-19)36-28-34-17-23(31)27(37-28)20-13-22(30)26(32)24(14-20)35-21-7-8-29(2,3)15-21/h5-6,13-14,16-17,21,35H,4,7-12,15,18,32H2,1-3H3,(H,33,34,36,37).

What are the key properties of 1-N-(3,3-dimethylcyclopentyl)-5-[2-[[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-3-fluorobenzene-1,2-diamine?

1-N-(3,3-dimethylcyclopentyl)-5-[2-[[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-3-fluorobenzene-1,2-diamine has a molecular weight of 536.68 g/mol, XLogP of 5.27, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-(3,3-dimethylcyclopentyl)-5-[2-[[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-3-fluorobenzene-1,2-diamine is sourced from PubChem (CID 146243127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).