7-amino-3-[[(2-amino-4-pyridinyl)methyl-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]amino]methyl]-1-cyclopropyl-6-fluoroquinolin-4-one

C30H34FN7O — CID 167364040

About 7-amino-3-[[(2-amino-4-pyridinyl)methyl-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]amino]methyl]-1-cyclopropyl-6-fluoroquinolin-4-one

7-amino-3-[[(2-amino-4-pyridinyl)methyl-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]amino]methyl]-1-cyclopropyl-6-fluoroquinolin-4-one (PubChem CID 167364040) has the molecular formula C30H34FN7O and a molecular weight of 527.65 g/mol. Its IUPAC name is 7-amino-3-[[(2-amino-4-pyridinyl)methyl-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]amino]methyl]-1-cyclopropyl-6-fluoroquinolin-4-one.

Molecular Properties

• Compound Name: 7-amino-3-[[(2-amino-4-pyridinyl)methyl-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]amino]methyl]-1-cyclopropyl-6-fluoroquinolin-4-one
• PubChem CID: 167364040
• Molecular Formula: C30H34FN7O
• Molecular Weight: 527.65 g/mol
• Exact Mass: 527.28
• IUPAC Name: 7-amino-3-[[(2-amino-4-pyridinyl)methyl-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]amino]methyl]-1-cyclopropyl-6-fluoroquinolin-4-one
• SMILES: Cc1ccc(N2CCC[C@H](N(Cc3ccnc(N)c3)Cc3cn(C4CC4)c4cc(N)c(F)cc4c3=O)C2)cn1
• InChI: InChI=1S/C30H34FN7O/c1-19-4-5-23(14-35-19)36-10-2-3-24(18-36)37(15-20-8-9-34-29(33)11-20)16-21-17-38(22-6-7-22)28-13-27(32)26(31)12-25(28)30(21)39/h4-5,8-9,11-14,17,22,24H,2-3,6-7,10,15-16,18,32H2,1H3,(H2,33,34)/t24-/m0/s1
• InChIKey: IGROMKMSVRFSEE-DEOSSOPVSA-N
• XLogP: 4.41
• TPSA: 106.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.65
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-amino-3-[[(2-amino-4-pyridinyl)methyl-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]amino]methyl]-1-cyclopropyl-6-fluoroquinolin-4-one?

The IUPAC name of 7-amino-3-[[(2-amino-4-pyridinyl)methyl-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]amino]methyl]-1-cyclopropyl-6-fluoroquinolin-4-one (CID 167364040) is 7-amino-3-[[(2-amino-4-pyridinyl)methyl-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]amino]methyl]-1-cyclopropyl-6-fluoroquinolin-4-one.

What is the SMILES notation for 7-amino-3-[[(2-amino-4-pyridinyl)methyl-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]amino]methyl]-1-cyclopropyl-6-fluoroquinolin-4-one?

The canonical SMILES for 7-amino-3-[[(2-amino-4-pyridinyl)methyl-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]amino]methyl]-1-cyclopropyl-6-fluoroquinolin-4-one is Cc1ccc(N2CCC[C@H](N(Cc3ccnc(N)c3)Cc3cn(C4CC4)c4cc(N)c(F)cc4c3=O)C2)cn1.

What is the InChIKey of 7-amino-3-[[(2-amino-4-pyridinyl)methyl-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]amino]methyl]-1-cyclopropyl-6-fluoroquinolin-4-one?

The InChIKey is IGROMKMSVRFSEE-DEOSSOPVSA-N. The full InChI is InChI=1S/C30H34FN7O/c1-19-4-5-23(14-35-19)36-10-2-3-24(18-36)37(15-20-8-9-34-29(33)11-20)16-21-17-38(22-6-7-22)28-13-27(32)26(31)12-25(28)30(21)39/h4-5,8-9,11-14,17,22,24H,2-3,6-7,10,15-16,18,32H2,1H3,(H2,33,34)/t24-/m0/s1.

What are the key properties of 7-amino-3-[[(2-amino-4-pyridinyl)methyl-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]amino]methyl]-1-cyclopropyl-6-fluoroquinolin-4-one?

7-amino-3-[[(2-amino-4-pyridinyl)methyl-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]amino]methyl]-1-cyclopropyl-6-fluoroquinolin-4-one has a molecular weight of 527.65 g/mol, XLogP of 4.41, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-amino-3-[[(2-amino-4-pyridinyl)methyl-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]amino]methyl]-1-cyclopropyl-6-fluoroquinolin-4-one is sourced from PubChem (CID 167364040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).