N-cyclopentyl-6-[2-[[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-1,3-benzothiazol-2-amine

C28H33FN8S — CID 169073886

About N-cyclopentyl-6-[2-[[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-1,3-benzothiazol-2-amine

N-cyclopentyl-6-[2-[[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-1,3-benzothiazol-2-amine (PubChem CID 169073886) has the molecular formula C28H33FN8S and a molecular weight of 532.69 g/mol. Its IUPAC name is N-cyclopentyl-6-[2-[[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-1,3-benzothiazol-2-amine.

Molecular Properties

• Compound Name: N-cyclopentyl-6-[2-[[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-1,3-benzothiazol-2-amine
• PubChem CID: 169073886
• Molecular Formula: C28H33FN8S
• Molecular Weight: 532.69 g/mol
• Exact Mass: 532.25
• IUPAC Name: N-cyclopentyl-6-[2-[[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-1,3-benzothiazol-2-amine
• SMILES: CCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4ccc5nc(NC6CCCC6)sc5c4)n3)nc2)CC1
• InChI: InChI=1S/C28H33FN8S/c1-2-36-11-13-37(14-12-36)18-19-7-10-25(30-16-19)34-27-31-17-22(29)26(35-27)20-8-9-23-24(15-20)38-28(33-23)32-21-5-3-4-6-21/h7-10,15-17,21H,2-6,11-14,18H2,1H3,(H,32,33)(H,30,31,34,35)
• InChIKey: BIQADQASLLQRRS-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 82.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.69
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-6-[2-[[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-1,3-benzothiazol-2-amine?

The IUPAC name of N-cyclopentyl-6-[2-[[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-1,3-benzothiazol-2-amine (CID 169073886) is N-cyclopentyl-6-[2-[[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-1,3-benzothiazol-2-amine.

What is the SMILES notation for N-cyclopentyl-6-[2-[[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-1,3-benzothiazol-2-amine?

The canonical SMILES for N-cyclopentyl-6-[2-[[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-1,3-benzothiazol-2-amine is CCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4ccc5nc(NC6CCCC6)sc5c4)n3)nc2)CC1.

What is the InChIKey of N-cyclopentyl-6-[2-[[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-1,3-benzothiazol-2-amine?

The InChIKey is BIQADQASLLQRRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33FN8S/c1-2-36-11-13-37(14-12-36)18-19-7-10-25(30-16-19)34-27-31-17-22(29)26(35-27)20-8-9-23-24(15-20)38-28(33-23)32-21-5-3-4-6-21/h7-10,15-17,21H,2-6,11-14,18H2,1H3,(H,32,33)(H,30,31,34,35).

What are the key properties of N-cyclopentyl-6-[2-[[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-1,3-benzothiazol-2-amine?

N-cyclopentyl-6-[2-[[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-1,3-benzothiazol-2-amine has a molecular weight of 532.69 g/mol, XLogP of 5.52, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopentyl-6-[2-[[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 169073886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).