[(4S)-4-amino-5-[4-[4-[[3-[4-(difluoromethoxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperazin-1-yl]-5-oxopentyl]urea

C31H35F2N9O4 — CID 154943461

About [(4S)-4-amino-5-[4-[4-[[3-[4-(difluoromethoxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperazin-1-yl]-5-oxopentyl]urea

[(4S)-4-amino-5-[4-[4-[[3-[4-(difluoromethoxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperazin-1-yl]-5-oxopentyl]urea (PubChem CID 154943461) has the molecular formula C31H35F2N9O4 and a molecular weight of 635.68 g/mol. Its IUPAC name is [(4S)-4-amino-5-[4-[4-[[3-[4-(difluoromethoxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperazin-1-yl]-5-oxopentyl]urea.

Molecular Properties

• Compound Name: [(4S)-4-amino-5-[4-[4-[[3-[4-(difluoromethoxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperazin-1-yl]-5-oxopentyl]urea
• PubChem CID: 154943461
• Molecular Formula: C31H35F2N9O4
• Molecular Weight: 635.68 g/mol
• Exact Mass: 635.28
• IUPAC Name: [(4S)-4-amino-5-[4-[4-[[3-[4-(difluoromethoxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperazin-1-yl]-5-oxopentyl]urea
• SMILES: Cc1cc(Nc2nccn3c(-c4ccc(OC(F)F)cc4)cnc23)ccc1C(=O)N1CCN(C(=O)[C@@H](N)CCCNC(N)=O)CC1
• InChI: InChI=1S/C31H35F2N9O4/c1-19-17-21(39-26-27-38-18-25(42(27)12-11-36-26)20-4-7-22(8-5-20)46-30(32)33)6-9-23(19)28(43)40-13-15-41(16-14-40)29(44)24(34)3-2-10-37-31(35)45/h4-9,11-12,17-18,24,30H,2-3,10,13-16,34H2,1H3,(H,36,39)(H3,35,37,45)/t24-/m0/s1
• InChIKey: WNNDLOWMYYVRFA-DEOSSOPVSA-N
• XLogP: 3.11
• TPSA: 173.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	635.68
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(4S)-4-amino-5-[4-[4-[[3-[4-(difluoromethoxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperazin-1-yl]-5-oxopentyl]urea?

The IUPAC name of [(4S)-4-amino-5-[4-[4-[[3-[4-(difluoromethoxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperazin-1-yl]-5-oxopentyl]urea (CID 154943461) is [(4S)-4-amino-5-[4-[4-[[3-[4-(difluoromethoxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperazin-1-yl]-5-oxopentyl]urea.

What is the SMILES notation for [(4S)-4-amino-5-[4-[4-[[3-[4-(difluoromethoxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperazin-1-yl]-5-oxopentyl]urea?

The canonical SMILES for [(4S)-4-amino-5-[4-[4-[[3-[4-(difluoromethoxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperazin-1-yl]-5-oxopentyl]urea is Cc1cc(Nc2nccn3c(-c4ccc(OC(F)F)cc4)cnc23)ccc1C(=O)N1CCN(C(=O)[C@@H](N)CCCNC(N)=O)CC1.

What is the InChIKey of [(4S)-4-amino-5-[4-[4-[[3-[4-(difluoromethoxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperazin-1-yl]-5-oxopentyl]urea?

The InChIKey is WNNDLOWMYYVRFA-DEOSSOPVSA-N. The full InChI is InChI=1S/C31H35F2N9O4/c1-19-17-21(39-26-27-38-18-25(42(27)12-11-36-26)20-4-7-22(8-5-20)46-30(32)33)6-9-23(19)28(43)40-13-15-41(16-14-40)29(44)24(34)3-2-10-37-31(35)45/h4-9,11-12,17-18,24,30H,2-3,10,13-16,34H2,1H3,(H,36,39)(H3,35,37,45)/t24-/m0/s1.

What are the key properties of [(4S)-4-amino-5-[4-[4-[[3-[4-(difluoromethoxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperazin-1-yl]-5-oxopentyl]urea?

[(4S)-4-amino-5-[4-[4-[[3-[4-(difluoromethoxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperazin-1-yl]-5-oxopentyl]urea has a molecular weight of 635.68 g/mol, XLogP of 3.11, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(4S)-4-amino-5-[4-[4-[[3-[4-(difluoromethoxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperazin-1-yl]-5-oxopentyl]urea is sourced from PubChem (CID 154943461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).