[4-[4-[[3-[4-(difluoromethoxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperazin-1-yl]-[4-(piperazin-1-ylmethyl)phenyl]methanone

C37H38F2N8O3 — CID 154943490

IUPAC[4-[4-[[3-[4-(difluoromethoxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperazin-1-yl]-[4-(piperazin-1-ylmethyl)phenyl]methanone
SMILESCc1cc(Nc2nccn3c(-c4ccc(OC(F)F)cc4)cnc23)ccc1C(=O)N1CCN(C(=O)c2ccc(CN3CCNCC3)cc2)CC1
InChIInChI=1S/C37H38F2N8O3/c1-25-22-29(43-33-34-42-23-32(47(34)17-14-41-33)27-6-9-30(10-7-27)50-37(38)39)8-11-31(25)36(49)46-20-18-45(19-21-46)35(48)28-4-2-26(3-5-28)24-44-15-12-40-13-16-44/h2-11,14,17,22-23,37,40H,12-13,15-16,18-21,24H2,1H3,(H,41,43)
InChIKeyNBBQGVVPGMXKOW-UHFFFAOYSA-N
MW680.76 g/mol
LogP5.05
Rot. Bonds9

About [4-[4-[[3-[4-(difluoromethoxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperazin-1-yl]-[4-(piperazin-1-ylmethyl)phenyl]methanone

[4-[4-[[3-[4-(difluoromethoxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperazin-1-yl]-[4-(piperazin-1-ylmethyl)phenyl]methanone (PubChem CID 154943490) has the molecular formula C37H38F2N8O3 and a molecular weight of 680.76 g/mol. Its IUPAC name is [4-[4-[[3-[4-(difluoromethoxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperazin-1-yl]-[4-(piperazin-1-ylmethyl)phenyl]methanone.

Molecular Properties

Compound Name[4-[4-[[3-[4-(difluoromethoxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperazin-1-yl]-[4-(piperazin-1-ylmethyl)phenyl]methanone
PubChem CID154943490
Molecular FormulaC37H38F2N8O3
Molecular Weight680.76 g/mol
Exact Mass680.30
IUPAC Name[4-[4-[[3-[4-(difluoromethoxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperazin-1-yl]-[4-(piperazin-1-ylmethyl)phenyl]methanone
SMILESCc1cc(Nc2nccn3c(-c4ccc(OC(F)F)cc4)cnc23)ccc1C(=O)N1CCN(C(=O)c2ccc(CN3CCNCC3)cc2)CC1
InChIInChI=1S/C37H38F2N8O3/c1-25-22-29(43-33-34-42-23-32(47(34)17-14-41-33)27-6-9-30(10-7-27)50-37(38)39)8-11-31(25)36(49)46-20-18-45(19-21-46)35(48)28-4-2-26(3-5-28)24-44-15-12-40-13-16-44/h2-11,14,17,22-23,37,40H,12-13,15-16,18-21,24H2,1H3,(H,41,43)
InChIKeyNBBQGVVPGMXKOW-UHFFFAOYSA-N
XLogP5.05
TPSA107.34 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.76
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [4-[4-[[3-[4-(difluoromethoxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperazin-1-yl]-[4-(piperazin-1-ylmethyl)phenyl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[4-[[3-[4-(difluoromethoxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperazin-1-yl]-[4-(piperazin-1-ylmethyl)phenyl]methanone?
The IUPAC name of [4-[4-[[3-[4-(difluoromethoxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperazin-1-yl]-[4-(piperazin-1-ylmethyl)phenyl]methanone (CID 154943490) is [4-[4-[[3-[4-(difluoromethoxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperazin-1-yl]-[4-(piperazin-1-ylmethyl)phenyl]methanone.
What is the SMILES notation for [4-[4-[[3-[4-(difluoromethoxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperazin-1-yl]-[4-(piperazin-1-ylmethyl)phenyl]methanone?
The canonical SMILES for [4-[4-[[3-[4-(difluoromethoxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperazin-1-yl]-[4-(piperazin-1-ylmethyl)phenyl]methanone is Cc1cc(Nc2nccn3c(-c4ccc(OC(F)F)cc4)cnc23)ccc1C(=O)N1CCN(C(=O)c2ccc(CN3CCNCC3)cc2)CC1.
What is the InChIKey of [4-[4-[[3-[4-(difluoromethoxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperazin-1-yl]-[4-(piperazin-1-ylmethyl)phenyl]methanone?
The InChIKey is NBBQGVVPGMXKOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38F2N8O3/c1-25-22-29(43-33-34-42-23-32(47(34)17-14-41-33)27-6-9-30(10-7-27)50-37(38)39)8-11-31(25)36(49)46-20-18-45(19-21-46)35(48)28-4-2-26(3-5-28)24-44-15-12-40-13-16-44/h2-11,14,17,22-23,37,40H,12-13,15-16,18-21,24H2,1H3,(H,41,43).
What are the key properties of [4-[4-[[3-[4-(difluoromethoxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperazin-1-yl]-[4-(piperazin-1-ylmethyl)phenyl]methanone?
[4-[4-[[3-[4-(difluoromethoxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperazin-1-yl]-[4-(piperazin-1-ylmethyl)phenyl]methanone has a molecular weight of 680.76 g/mol, XLogP of 5.05, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[[3-[4-(difluoromethoxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperazin-1-yl]-[4-(piperazin-1-ylmethyl)phenyl]methanone is sourced from PubChem (CID 154943490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).