N-[1-[[4-[2-(2-amino-3-pyridinyl)-5-(5-fluoro-2-pyridinyl)imidazo[4,5-b]pyrazin-3-yl]phenyl]methyl]piperidin-4-yl]prop-2-enamide

C30H28FN9O — CID 177316769

About N-[1-[[4-[2-(2-amino-3-pyridinyl)-5-(5-fluoro-2-pyridinyl)imidazo[4,5-b]pyrazin-3-yl]phenyl]methyl]piperidin-4-yl]prop-2-enamide

N-[1-[[4-[2-(2-amino-3-pyridinyl)-5-(5-fluoro-2-pyridinyl)imidazo[4,5-b]pyrazin-3-yl]phenyl]methyl]piperidin-4-yl]prop-2-enamide (PubChem CID 177316769) has the molecular formula C30H28FN9O and a molecular weight of 549.61 g/mol. Its IUPAC name is N-[1-[[4-[2-(2-amino-3-pyridinyl)-5-(5-fluoro-2-pyridinyl)imidazo[4,5-b]pyrazin-3-yl]phenyl]methyl]piperidin-4-yl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[1-[[4-[2-(2-amino-3-pyridinyl)-5-(5-fluoro-2-pyridinyl)imidazo[4,5-b]pyrazin-3-yl]phenyl]methyl]piperidin-4-yl]prop-2-enamide
• PubChem CID: 177316769
• Molecular Formula: C30H28FN9O
• Molecular Weight: 549.61 g/mol
• Exact Mass: 549.24
• IUPAC Name: N-[1-[[4-[2-(2-amino-3-pyridinyl)-5-(5-fluoro-2-pyridinyl)imidazo[4,5-b]pyrazin-3-yl]phenyl]methyl]piperidin-4-yl]prop-2-enamide
• SMILES: C=CC(=O)NC1CCN(Cc2ccc(-n3c(-c4cccnc4N)nc4ncc(-c5ccc(F)cn5)nc43)cc2)CC1
• InChI: InChI=1S/C30H28FN9O/c1-2-26(41)36-21-11-14-39(15-12-21)18-19-5-8-22(9-6-19)40-29(23-4-3-13-33-27(23)32)38-28-30(40)37-25(17-35-28)24-10-7-20(31)16-34-24/h2-10,13,16-17,21H,1,11-12,14-15,18H2,(H2,32,33)(H,36,41)
• InChIKey: KHNPCAWTPUCYJT-UHFFFAOYSA-N
• XLogP: 3.93
• TPSA: 127.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.61
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[[4-[2-(2-amino-3-pyridinyl)-5-(5-fluoro-2-pyridinyl)imidazo[4,5-b]pyrazin-3-yl]phenyl]methyl]piperidin-4-yl]prop-2-enamide?

The IUPAC name of N-[1-[[4-[2-(2-amino-3-pyridinyl)-5-(5-fluoro-2-pyridinyl)imidazo[4,5-b]pyrazin-3-yl]phenyl]methyl]piperidin-4-yl]prop-2-enamide (CID 177316769) is N-[1-[[4-[2-(2-amino-3-pyridinyl)-5-(5-fluoro-2-pyridinyl)imidazo[4,5-b]pyrazin-3-yl]phenyl]methyl]piperidin-4-yl]prop-2-enamide.

What is the SMILES notation for N-[1-[[4-[2-(2-amino-3-pyridinyl)-5-(5-fluoro-2-pyridinyl)imidazo[4,5-b]pyrazin-3-yl]phenyl]methyl]piperidin-4-yl]prop-2-enamide?

The canonical SMILES for N-[1-[[4-[2-(2-amino-3-pyridinyl)-5-(5-fluoro-2-pyridinyl)imidazo[4,5-b]pyrazin-3-yl]phenyl]methyl]piperidin-4-yl]prop-2-enamide is C=CC(=O)NC1CCN(Cc2ccc(-n3c(-c4cccnc4N)nc4ncc(-c5ccc(F)cn5)nc43)cc2)CC1.

What is the InChIKey of N-[1-[[4-[2-(2-amino-3-pyridinyl)-5-(5-fluoro-2-pyridinyl)imidazo[4,5-b]pyrazin-3-yl]phenyl]methyl]piperidin-4-yl]prop-2-enamide?

The InChIKey is KHNPCAWTPUCYJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28FN9O/c1-2-26(41)36-21-11-14-39(15-12-21)18-19-5-8-22(9-6-19)40-29(23-4-3-13-33-27(23)32)38-28-30(40)37-25(17-35-28)24-10-7-20(31)16-34-24/h2-10,13,16-17,21H,1,11-12,14-15,18H2,(H2,32,33)(H,36,41).

What are the key properties of N-[1-[[4-[2-(2-amino-3-pyridinyl)-5-(5-fluoro-2-pyridinyl)imidazo[4,5-b]pyrazin-3-yl]phenyl]methyl]piperidin-4-yl]prop-2-enamide?

N-[1-[[4-[2-(2-amino-3-pyridinyl)-5-(5-fluoro-2-pyridinyl)imidazo[4,5-b]pyrazin-3-yl]phenyl]methyl]piperidin-4-yl]prop-2-enamide has a molecular weight of 549.61 g/mol, XLogP of 3.93, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[[4-[2-(2-amino-3-pyridinyl)-5-(5-fluoro-2-pyridinyl)imidazo[4,5-b]pyrazin-3-yl]phenyl]methyl]piperidin-4-yl]prop-2-enamide is sourced from PubChem (CID 177316769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).