4-(3-cyclopropyl-2-ethyl-7-fluoroindazol-5-yl)-N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoropyrimidin-2-amine

C28H32F2N8 — CID 118687704

About 4-(3-cyclopropyl-2-ethyl-7-fluoroindazol-5-yl)-N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoropyrimidin-2-amine

4-(3-cyclopropyl-2-ethyl-7-fluoroindazol-5-yl)-N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoropyrimidin-2-amine (PubChem CID 118687704) has the molecular formula C28H32F2N8 and a molecular weight of 518.62 g/mol. Its IUPAC name is 4-(3-cyclopropyl-2-ethyl-7-fluoroindazol-5-yl)-N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoropyrimidin-2-amine.

Molecular Properties

• Compound Name: 4-(3-cyclopropyl-2-ethyl-7-fluoroindazol-5-yl)-N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoropyrimidin-2-amine
• PubChem CID: 118687704
• Molecular Formula: C28H32F2N8
• Molecular Weight: 518.62 g/mol
• Exact Mass: 518.27
• IUPAC Name: 4-(3-cyclopropyl-2-ethyl-7-fluoroindazol-5-yl)-N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoropyrimidin-2-amine
• SMILES: CCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4cc(F)c5nn(CC)c(C6CC6)c5c4)n3)nc2)CC1
• InChI: InChI=1S/C28H32F2N8/c1-3-36-9-11-37(12-10-36)17-18-5-8-24(31-15-18)33-28-32-16-23(30)25(34-28)20-13-21-26(22(29)14-20)35-38(4-2)27(21)19-6-7-19/h5,8,13-16,19H,3-4,6-7,9-12,17H2,1-2H3,(H,31,32,33,34)
• InChIKey: WCOBZFUCFPKLPT-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 75.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.62
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-(3-cyclopropyl-2-ethyl-7-fluoroindazol-5-yl)-N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoropyrimidin-2-amine?

The IUPAC name of 4-(3-cyclopropyl-2-ethyl-7-fluoroindazol-5-yl)-N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoropyrimidin-2-amine (CID 118687704) is 4-(3-cyclopropyl-2-ethyl-7-fluoroindazol-5-yl)-N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoropyrimidin-2-amine.

What is the SMILES notation for 4-(3-cyclopropyl-2-ethyl-7-fluoroindazol-5-yl)-N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoropyrimidin-2-amine?

The canonical SMILES for 4-(3-cyclopropyl-2-ethyl-7-fluoroindazol-5-yl)-N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoropyrimidin-2-amine is CCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4cc(F)c5nn(CC)c(C6CC6)c5c4)n3)nc2)CC1.

What is the InChIKey of 4-(3-cyclopropyl-2-ethyl-7-fluoroindazol-5-yl)-N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoropyrimidin-2-amine?

The InChIKey is WCOBZFUCFPKLPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F2N8/c1-3-36-9-11-37(12-10-36)17-18-5-8-24(31-15-18)33-28-32-16-23(30)25(34-28)20-13-21-26(22(29)14-20)35-38(4-2)27(21)19-6-7-19/h5,8,13-16,19H,3-4,6-7,9-12,17H2,1-2H3,(H,31,32,33,34).

What are the key properties of 4-(3-cyclopropyl-2-ethyl-7-fluoroindazol-5-yl)-N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoropyrimidin-2-amine?

4-(3-cyclopropyl-2-ethyl-7-fluoroindazol-5-yl)-N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoropyrimidin-2-amine has a molecular weight of 518.62 g/mol, XLogP of 4.94, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-cyclopropyl-2-ethyl-7-fluoroindazol-5-yl)-N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoropyrimidin-2-amine is sourced from PubChem (CID 118687704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).