4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-4-yl]morpholine

C27H29F2N7O — CID 24802682

IUPAC4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-4-yl]morpholine
SMILESCN1CCN(c2ccc(-c3cc(N4CCOCC4)nc(-n4c(C(F)F)nc5ccccc54)n3)cc2)CC1
InChIInChI=1S/C27H29F2N7O/c1-33-10-12-34(13-11-33)20-8-6-19(7-9-20)22-18-24(35-14-16-37-17-15-35)32-27(31-22)36-23-5-3-2-4-21(23)30-26(36)25(28)29/h2-9,18,25H,10-17H2,1H3
InChIKeyYEFHCEOUDGQYBG-UHFFFAOYSA-N
MW505.57 g/mol
LogP4.01
Rot. Bonds5

About 4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-4-yl]morpholine

4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-4-yl]morpholine (PubChem CID 24802682) has the molecular formula C27H29F2N7O and a molecular weight of 505.57 g/mol. Its IUPAC name is 4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-4-yl]morpholine.

Molecular Properties

Compound Name4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-4-yl]morpholine
PubChem CID24802682
Molecular FormulaC27H29F2N7O
Molecular Weight505.57 g/mol
Exact Mass505.24
IUPAC Name4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-4-yl]morpholine
SMILESCN1CCN(c2ccc(-c3cc(N4CCOCC4)nc(-n4c(C(F)F)nc5ccccc54)n3)cc2)CC1
InChIInChI=1S/C27H29F2N7O/c1-33-10-12-34(13-11-33)20-8-6-19(7-9-20)22-18-24(35-14-16-37-17-15-35)32-27(31-22)36-23-5-3-2-4-21(23)30-26(36)25(28)29/h2-9,18,25H,10-17H2,1H3
InChIKeyYEFHCEOUDGQYBG-UHFFFAOYSA-N
XLogP4.01
TPSA62.55 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.57
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-4-yl]morpholine?
The IUPAC name of 4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-4-yl]morpholine (CID 24802682) is 4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-4-yl]morpholine.
What is the SMILES notation for 4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-4-yl]morpholine?
The canonical SMILES for 4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-4-yl]morpholine is CN1CCN(c2ccc(-c3cc(N4CCOCC4)nc(-n4c(C(F)F)nc5ccccc54)n3)cc2)CC1.
What is the InChIKey of 4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-4-yl]morpholine?
The InChIKey is YEFHCEOUDGQYBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F2N7O/c1-33-10-12-34(13-11-33)20-8-6-19(7-9-20)22-18-24(35-14-16-37-17-15-35)32-27(31-22)36-23-5-3-2-4-21(23)30-26(36)25(28)29/h2-9,18,25H,10-17H2,1H3.
What are the key properties of 4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-4-yl]morpholine?
4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-4-yl]morpholine has a molecular weight of 505.57 g/mol, XLogP of 4.01, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-4-yl]morpholine is sourced from PubChem (CID 24802682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).