3-[[1-(6-aminopyrimidin-4-yl)benzimidazol-2-yl]amino]-N-[3-(difluoromethoxy)phenyl]-4-methylbenzamide

C26H21F2N7O2 — CID 46880133

IUPAC3-[[1-(6-aminopyrimidin-4-yl)benzimidazol-2-yl]amino]-N-[3-(difluoromethoxy)phenyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2cccc(OC(F)F)c2)cc1Nc1nc2ccccc2n1-c1cc(N)ncn1
InChIInChI=1S/C26H21F2N7O2/c1-15-9-10-16(24(36)32-17-5-4-6-18(12-17)37-25(27)28)11-20(15)34-26-33-19-7-2-3-8-21(19)35(26)23-13-22(29)30-14-31-23/h2-14,25H,1H3,(H,32,36)(H,33,34)(H2,29,30,31)
InChIKeyGLDQJVYQRVZJIH-UHFFFAOYSA-N
MW501.50 g/mol
LogP5.30
Rot. Bonds7

About 3-[[1-(6-aminopyrimidin-4-yl)benzimidazol-2-yl]amino]-N-[3-(difluoromethoxy)phenyl]-4-methylbenzamide

3-[[1-(6-aminopyrimidin-4-yl)benzimidazol-2-yl]amino]-N-[3-(difluoromethoxy)phenyl]-4-methylbenzamide (PubChem CID 46880133) has the molecular formula C26H21F2N7O2 and a molecular weight of 501.50 g/mol. Its IUPAC name is 3-[[1-(6-aminopyrimidin-4-yl)benzimidazol-2-yl]amino]-N-[3-(difluoromethoxy)phenyl]-4-methylbenzamide.

Molecular Properties

Compound Name3-[[1-(6-aminopyrimidin-4-yl)benzimidazol-2-yl]amino]-N-[3-(difluoromethoxy)phenyl]-4-methylbenzamide
PubChem CID46880133
Molecular FormulaC26H21F2N7O2
Molecular Weight501.50 g/mol
Exact Mass501.17
IUPAC Name3-[[1-(6-aminopyrimidin-4-yl)benzimidazol-2-yl]amino]-N-[3-(difluoromethoxy)phenyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2cccc(OC(F)F)c2)cc1Nc1nc2ccccc2n1-c1cc(N)ncn1
InChIInChI=1S/C26H21F2N7O2/c1-15-9-10-16(24(36)32-17-5-4-6-18(12-17)37-25(27)28)11-20(15)34-26-33-19-7-2-3-8-21(19)35(26)23-13-22(29)30-14-31-23/h2-14,25H,1H3,(H,32,36)(H,33,34)(H2,29,30,31)
InChIKeyGLDQJVYQRVZJIH-UHFFFAOYSA-N
XLogP5.30
TPSA119.98 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.50
LogP ≤ 55.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-(6-aminopyrimidin-4-yl)benzimidazol-2-yl]amino]-N-[3-(difluoromethoxy)phenyl]-4-methylbenzamide?
The IUPAC name of 3-[[1-(6-aminopyrimidin-4-yl)benzimidazol-2-yl]amino]-N-[3-(difluoromethoxy)phenyl]-4-methylbenzamide (CID 46880133) is 3-[[1-(6-aminopyrimidin-4-yl)benzimidazol-2-yl]amino]-N-[3-(difluoromethoxy)phenyl]-4-methylbenzamide.
What is the SMILES notation for 3-[[1-(6-aminopyrimidin-4-yl)benzimidazol-2-yl]amino]-N-[3-(difluoromethoxy)phenyl]-4-methylbenzamide?
The canonical SMILES for 3-[[1-(6-aminopyrimidin-4-yl)benzimidazol-2-yl]amino]-N-[3-(difluoromethoxy)phenyl]-4-methylbenzamide is Cc1ccc(C(=O)Nc2cccc(OC(F)F)c2)cc1Nc1nc2ccccc2n1-c1cc(N)ncn1.
What is the InChIKey of 3-[[1-(6-aminopyrimidin-4-yl)benzimidazol-2-yl]amino]-N-[3-(difluoromethoxy)phenyl]-4-methylbenzamide?
The InChIKey is GLDQJVYQRVZJIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F2N7O2/c1-15-9-10-16(24(36)32-17-5-4-6-18(12-17)37-25(27)28)11-20(15)34-26-33-19-7-2-3-8-21(19)35(26)23-13-22(29)30-14-31-23/h2-14,25H,1H3,(H,32,36)(H,33,34)(H2,29,30,31).
What are the key properties of 3-[[1-(6-aminopyrimidin-4-yl)benzimidazol-2-yl]amino]-N-[3-(difluoromethoxy)phenyl]-4-methylbenzamide?
3-[[1-(6-aminopyrimidin-4-yl)benzimidazol-2-yl]amino]-N-[3-(difluoromethoxy)phenyl]-4-methylbenzamide has a molecular weight of 501.50 g/mol, XLogP of 5.30, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(6-aminopyrimidin-4-yl)benzimidazol-2-yl]amino]-N-[3-(difluoromethoxy)phenyl]-4-methylbenzamide is sourced from PubChem (CID 46880133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).