4-[[(3E)-7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-3-fluoro-N-(2-pyrrolidin-1-ylethyl)benzamide

C26H28FN9O3 — CID 137317523

About 4-[[(3E)-7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-3-fluoro-N-(2-pyrrolidin-1-ylethyl)benzamide

4-[[(3E)-7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-3-fluoro-N-(2-pyrrolidin-1-ylethyl)benzamide (PubChem CID 137317523) has the molecular formula C26H28FN9O3 and a molecular weight of 533.57 g/mol. Its IUPAC name is 4-[[(3E)-7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-3-fluoro-N-(2-pyrrolidin-1-ylethyl)benzamide.

Molecular Properties

• Compound Name: 4-[[(3E)-7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-3-fluoro-N-(2-pyrrolidin-1-ylethyl)benzamide
• PubChem CID: 137317523
• Molecular Formula: C26H28FN9O3
• Molecular Weight: 533.57 g/mol
• Exact Mass: 533.23
• IUPAC Name: 4-[[(3E)-7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-3-fluoro-N-(2-pyrrolidin-1-ylethyl)benzamide
• SMILES: O=C(NCCN1CCCC1)c1ccc(Nc2c/c(=N\C3CC3)n3nc/c(=C\c4[nH]c(=O)[nH]c4O)c3n2)c(F)c1
• InChI: InChI=1S/C26H28FN9O3/c27-18-11-15(24(37)28-7-10-35-8-1-2-9-35)3-6-19(18)31-21-13-22(30-17-4-5-17)36-23(33-21)16(14-29-36)12-20-25(38)34-26(39)32-20/h3,6,11-14,17,31,38H,1-2,4-5,7-10H2,(H,28,37)(H2,32,34,39)/b16-12+,30-22+
• InChIKey: JPQCCQVKSHMRMY-ZFGSPVCNSA-N
• XLogP: 0.77
• TPSA: 155.80 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.57
LogP ≤ 5	0.77
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[[(3E)-7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-3-fluoro-N-(2-pyrrolidin-1-ylethyl)benzamide?

The IUPAC name of 4-[[(3E)-7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-3-fluoro-N-(2-pyrrolidin-1-ylethyl)benzamide (CID 137317523) is 4-[[(3E)-7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-3-fluoro-N-(2-pyrrolidin-1-ylethyl)benzamide.

What is the SMILES notation for 4-[[(3E)-7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-3-fluoro-N-(2-pyrrolidin-1-ylethyl)benzamide?

The canonical SMILES for 4-[[(3E)-7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-3-fluoro-N-(2-pyrrolidin-1-ylethyl)benzamide is O=C(NCCN1CCCC1)c1ccc(Nc2c/c(=N\C3CC3)n3nc/c(=C\c4[nH]c(=O)[nH]c4O)c3n2)c(F)c1.

What is the InChIKey of 4-[[(3E)-7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-3-fluoro-N-(2-pyrrolidin-1-ylethyl)benzamide?

The InChIKey is JPQCCQVKSHMRMY-ZFGSPVCNSA-N. The full InChI is InChI=1S/C26H28FN9O3/c27-18-11-15(24(37)28-7-10-35-8-1-2-9-35)3-6-19(18)31-21-13-22(30-17-4-5-17)36-23(33-21)16(14-29-36)12-20-25(38)34-26(39)32-20/h3,6,11-14,17,31,38H,1-2,4-5,7-10H2,(H,28,37)(H2,32,34,39)/b16-12+,30-22+.

What are the key properties of 4-[[(3E)-7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-3-fluoro-N-(2-pyrrolidin-1-ylethyl)benzamide?

4-[[(3E)-7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-3-fluoro-N-(2-pyrrolidin-1-ylethyl)benzamide has a molecular weight of 533.57 g/mol, XLogP of 0.77, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(3E)-7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-3-fluoro-N-(2-pyrrolidin-1-ylethyl)benzamide is sourced from PubChem (CID 137317523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).