1-[7-[amino-[(Z)-2-aminoethenyl]amino]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(4-phenylpyrimidin-5-yl)piperazin-1-yl]ethane-1,2-dione

C25H24FN9O2 — CID 143573435

About 1-[7-[amino-[(Z)-2-aminoethenyl]amino]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(4-phenylpyrimidin-5-yl)piperazin-1-yl]ethane-1,2-dione

1-[7-[amino-[(Z)-2-aminoethenyl]amino]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(4-phenylpyrimidin-5-yl)piperazin-1-yl]ethane-1,2-dione (PubChem CID 143573435) has the molecular formula C25H24FN9O2 and a molecular weight of 501.53 g/mol. Its IUPAC name is 1-[7-[amino-[(Z)-2-aminoethenyl]amino]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(4-phenylpyrimidin-5-yl)piperazin-1-yl]ethane-1,2-dione.

Molecular Properties

• Compound Name: 1-[7-[amino-[(Z)-2-aminoethenyl]amino]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(4-phenylpyrimidin-5-yl)piperazin-1-yl]ethane-1,2-dione
• PubChem CID: 143573435
• Molecular Formula: C25H24FN9O2
• Molecular Weight: 501.53 g/mol
• Exact Mass: 501.20
• IUPAC Name: 1-[7-[amino-[(Z)-2-aminoethenyl]amino]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(4-phenylpyrimidin-5-yl)piperazin-1-yl]ethane-1,2-dione
• SMILES: N/C=C\N(N)c1ncc(F)c2c(C(=O)C(=O)N3CCN(c4cncnc4-c4ccccc4)CC3)c[nH]c12
• InChI: InChI=1S/C25H24FN9O2/c26-18-13-31-24(35(28)7-6-27)22-20(18)17(12-30-22)23(36)25(37)34-10-8-33(9-11-34)19-14-29-15-32-21(19)16-4-2-1-3-5-16/h1-7,12-15,30H,8-11,27-28H2/b7-6-
• InChIKey: SAASYRSGIWHURJ-SREVYHEPSA-N
• XLogP: 1.80
• TPSA: 150.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.53
LogP ≤ 5	1.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[7-[amino-[(Z)-2-aminoethenyl]amino]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(4-phenylpyrimidin-5-yl)piperazin-1-yl]ethane-1,2-dione?

The IUPAC name of 1-[7-[amino-[(Z)-2-aminoethenyl]amino]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(4-phenylpyrimidin-5-yl)piperazin-1-yl]ethane-1,2-dione (CID 143573435) is 1-[7-[amino-[(Z)-2-aminoethenyl]amino]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(4-phenylpyrimidin-5-yl)piperazin-1-yl]ethane-1,2-dione.

What is the SMILES notation for 1-[7-[amino-[(Z)-2-aminoethenyl]amino]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(4-phenylpyrimidin-5-yl)piperazin-1-yl]ethane-1,2-dione?

The canonical SMILES for 1-[7-[amino-[(Z)-2-aminoethenyl]amino]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(4-phenylpyrimidin-5-yl)piperazin-1-yl]ethane-1,2-dione is N/C=C\N(N)c1ncc(F)c2c(C(=O)C(=O)N3CCN(c4cncnc4-c4ccccc4)CC3)c[nH]c12.

What is the InChIKey of 1-[7-[amino-[(Z)-2-aminoethenyl]amino]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(4-phenylpyrimidin-5-yl)piperazin-1-yl]ethane-1,2-dione?

The InChIKey is SAASYRSGIWHURJ-SREVYHEPSA-N. The full InChI is InChI=1S/C25H24FN9O2/c26-18-13-31-24(35(28)7-6-27)22-20(18)17(12-30-22)23(36)25(37)34-10-8-33(9-11-34)19-14-29-15-32-21(19)16-4-2-1-3-5-16/h1-7,12-15,30H,8-11,27-28H2/b7-6-.

What are the key properties of 1-[7-[amino-[(Z)-2-aminoethenyl]amino]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(4-phenylpyrimidin-5-yl)piperazin-1-yl]ethane-1,2-dione?

1-[7-[amino-[(Z)-2-aminoethenyl]amino]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(4-phenylpyrimidin-5-yl)piperazin-1-yl]ethane-1,2-dione has a molecular weight of 501.53 g/mol, XLogP of 1.80, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[7-[amino-[(Z)-2-aminoethenyl]amino]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(4-phenylpyrimidin-5-yl)piperazin-1-yl]ethane-1,2-dione is sourced from PubChem (CID 143573435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).