(1-aminocyclobutyl)-[4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-4-yl]piperazin-1-yl]methanone

C25H30F2N8O2 — CID 24849723

IUPAC(1-aminocyclobutyl)-[4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-4-yl]piperazin-1-yl]methanone
SMILESNC1(C(=O)N2CCN(c3cc(N4CCOCC4)nc(-n4c(C(F)F)nc5ccccc54)n3)CC2)CCC1
InChIInChI=1S/C25H30F2N8O2/c26-21(27)22-29-17-4-1-2-5-18(17)35(22)24-30-19(16-20(31-24)33-12-14-37-15-13-33)32-8-10-34(11-9-32)23(36)25(28)6-3-7-25/h1-2,4-5,16,21H,3,6-15,28H2
InChIKeyJXSOOVDWDBMLOP-UHFFFAOYSA-N
MW512.57 g/mol
LogP2.12
Rot. Bonds5

About (1-aminocyclobutyl)-[4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-4-yl]piperazin-1-yl]methanone

(1-aminocyclobutyl)-[4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-4-yl]piperazin-1-yl]methanone (PubChem CID 24849723) has the molecular formula C25H30F2N8O2 and a molecular weight of 512.57 g/mol. Its IUPAC name is (1-aminocyclobutyl)-[4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-4-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(1-aminocyclobutyl)-[4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-4-yl]piperazin-1-yl]methanone
PubChem CID24849723
Molecular FormulaC25H30F2N8O2
Molecular Weight512.57 g/mol
Exact Mass512.25
IUPAC Name(1-aminocyclobutyl)-[4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-4-yl]piperazin-1-yl]methanone
SMILESNC1(C(=O)N2CCN(c3cc(N4CCOCC4)nc(-n4c(C(F)F)nc5ccccc54)n3)CC2)CCC1
InChIInChI=1S/C25H30F2N8O2/c26-21(27)22-29-17-4-1-2-5-18(17)35(22)24-30-19(16-20(31-24)33-12-14-37-15-13-33)32-8-10-34(11-9-32)23(36)25(28)6-3-7-25/h1-2,4-5,16,21H,3,6-15,28H2
InChIKeyJXSOOVDWDBMLOP-UHFFFAOYSA-N
XLogP2.12
TPSA105.64 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.57
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (1-aminocyclobutyl)-[4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-4-yl]piperazin-1-yl]methanone?
The IUPAC name of (1-aminocyclobutyl)-[4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-4-yl]piperazin-1-yl]methanone (CID 24849723) is (1-aminocyclobutyl)-[4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-4-yl]piperazin-1-yl]methanone.
What is the SMILES notation for (1-aminocyclobutyl)-[4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-4-yl]piperazin-1-yl]methanone?
The canonical SMILES for (1-aminocyclobutyl)-[4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-4-yl]piperazin-1-yl]methanone is NC1(C(=O)N2CCN(c3cc(N4CCOCC4)nc(-n4c(C(F)F)nc5ccccc54)n3)CC2)CCC1.
What is the InChIKey of (1-aminocyclobutyl)-[4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-4-yl]piperazin-1-yl]methanone?
The InChIKey is JXSOOVDWDBMLOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F2N8O2/c26-21(27)22-29-17-4-1-2-5-18(17)35(22)24-30-19(16-20(31-24)33-12-14-37-15-13-33)32-8-10-34(11-9-32)23(36)25(28)6-3-7-25/h1-2,4-5,16,21H,3,6-15,28H2.
What are the key properties of (1-aminocyclobutyl)-[4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-4-yl]piperazin-1-yl]methanone?
(1-aminocyclobutyl)-[4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-4-yl]piperazin-1-yl]methanone has a molecular weight of 512.57 g/mol, XLogP of 2.12, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1-aminocyclobutyl)-[4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-4-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 24849723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).