4-amino-1-[3-[[5-(5-chloro-2-fluoroanilino)-7-cyclopropyliminopyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-2,5-dihydroxypyrrol-1-yl]pentan-3-one

C25H25ClFN7O3 — CID 137035641

About 4-amino-1-[3-[[5-(5-chloro-2-fluoroanilino)-7-cyclopropyliminopyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-2,5-dihydroxypyrrol-1-yl]pentan-3-one

4-amino-1-[3-[[5-(5-chloro-2-fluoroanilino)-7-cyclopropyliminopyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-2,5-dihydroxypyrrol-1-yl]pentan-3-one (PubChem CID 137035641) has the molecular formula C25H25ClFN7O3 and a molecular weight of 525.97 g/mol. Its IUPAC name is 4-amino-1-[3-[[5-(5-chloro-2-fluoroanilino)-7-cyclopropyliminopyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-2,5-dihydroxypyrrol-1-yl]pentan-3-one.

Molecular Properties

• Compound Name: 4-amino-1-[3-[[5-(5-chloro-2-fluoroanilino)-7-cyclopropyliminopyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-2,5-dihydroxypyrrol-1-yl]pentan-3-one
• PubChem CID: 137035641
• Molecular Formula: C25H25ClFN7O3
• Molecular Weight: 525.97 g/mol
• Exact Mass: 525.17
• IUPAC Name: 4-amino-1-[3-[[5-(5-chloro-2-fluoroanilino)-7-cyclopropyliminopyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-2,5-dihydroxypyrrol-1-yl]pentan-3-one
• SMILES: CC(N)C(=O)CCn1c(O)cc(C=c2cnn3/c(=N/C4CC4)cc(Nc4cc(Cl)ccc4F)nc23)c1O
• InChI: InChI=1S/C25H25ClFN7O3/c1-13(28)20(35)6-7-33-23(36)9-14(25(33)37)8-15-12-29-34-22(30-17-3-4-17)11-21(32-24(15)34)31-19-10-16(26)2-5-18(19)27/h2,5,8-13,17,31,36-37H,3-4,6-7,28H2,1H3/b15-8?,30-22+
• InChIKey: YIDYEHLSPINOLX-PRFPPFEASA-N
• XLogP: 2.40
• TPSA: 143.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.97
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[3-[[5-(5-chloro-2-fluoroanilino)-7-cyclopropyliminopyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-2,5-dihydroxypyrrol-1-yl]pentan-3-one?

The IUPAC name of 4-amino-1-[3-[[5-(5-chloro-2-fluoroanilino)-7-cyclopropyliminopyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-2,5-dihydroxypyrrol-1-yl]pentan-3-one (CID 137035641) is 4-amino-1-[3-[[5-(5-chloro-2-fluoroanilino)-7-cyclopropyliminopyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-2,5-dihydroxypyrrol-1-yl]pentan-3-one.

What is the SMILES notation for 4-amino-1-[3-[[5-(5-chloro-2-fluoroanilino)-7-cyclopropyliminopyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-2,5-dihydroxypyrrol-1-yl]pentan-3-one?

The canonical SMILES for 4-amino-1-[3-[[5-(5-chloro-2-fluoroanilino)-7-cyclopropyliminopyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-2,5-dihydroxypyrrol-1-yl]pentan-3-one is CC(N)C(=O)CCn1c(O)cc(C=c2cnn3/c(=N/C4CC4)cc(Nc4cc(Cl)ccc4F)nc23)c1O.

What is the InChIKey of 4-amino-1-[3-[[5-(5-chloro-2-fluoroanilino)-7-cyclopropyliminopyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-2,5-dihydroxypyrrol-1-yl]pentan-3-one?

The InChIKey is YIDYEHLSPINOLX-PRFPPFEASA-N. The full InChI is InChI=1S/C25H25ClFN7O3/c1-13(28)20(35)6-7-33-23(36)9-14(25(33)37)8-15-12-29-34-22(30-17-3-4-17)11-21(32-24(15)34)31-19-10-16(26)2-5-18(19)27/h2,5,8-13,17,31,36-37H,3-4,6-7,28H2,1H3/b15-8?,30-22+.

What are the key properties of 4-amino-1-[3-[[5-(5-chloro-2-fluoroanilino)-7-cyclopropyliminopyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-2,5-dihydroxypyrrol-1-yl]pentan-3-one?

4-amino-1-[3-[[5-(5-chloro-2-fluoroanilino)-7-cyclopropyliminopyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-2,5-dihydroxypyrrol-1-yl]pentan-3-one has a molecular weight of 525.97 g/mol, XLogP of 2.40, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-1-[3-[[5-(5-chloro-2-fluoroanilino)-7-cyclopropyliminopyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-2,5-dihydroxypyrrol-1-yl]pentan-3-one is sourced from PubChem (CID 137035641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).