2-[3-fluoro-4-[6-[2-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-yl)ethylcarbamoyl]-1H-benzimidazol-2-yl]phenyl]-N-[2-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-yl)ethyl]-3H-benzimidazole-5-carboxamide

C40H45FN12O2 — CID 138649269

IUPAC2-[3-fluoro-4-[6-[2-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-yl)ethylcarbamoyl]-1H-benzimidazol-2-yl]phenyl]-N-[2-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-yl)ethyl]-3H-benzimidazole-5-carboxamide
SMILESO=C(NCCN1CCCN2CCCN=C21)c1ccc2nc(-c3ccc(-c4nc5ccc(C(=O)NCCN6CCCN7CCCN=C76)cc5[nH]4)c(F)c3)[nH]c2c1
InChIInChI=1S/C40H45FN12O2/c41-30-23-26(35-46-31-9-6-27(24-33(31)48-35)37(54)42-13-21-52-19-3-17-50-15-1-11-44-39(50)52)5-8-29(30)36-47-32-10-7-28(25-34(32)49-36)38(55)43-14-22-53-20-4-18-51-16-2-12-45-40(51)53/h5-10,23-25H,1-4,11-22H2,(H,42,54)(H,43,55)(H,46,48)(H,47,49)
InChIKeyMRXPDQPAHRBOBL-UHFFFAOYSA-N
MW744.88 g/mol
LogP3.91
Rot. Bonds10

About 2-[3-fluoro-4-[6-[2-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-yl)ethylcarbamoyl]-1H-benzimidazol-2-yl]phenyl]-N-[2-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-yl)ethyl]-3H-benzimidazole-5-carboxamide

2-[3-fluoro-4-[6-[2-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-yl)ethylcarbamoyl]-1H-benzimidazol-2-yl]phenyl]-N-[2-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-yl)ethyl]-3H-benzimidazole-5-carboxamide (PubChem CID 138649269) has the molecular formula C40H45FN12O2 and a molecular weight of 744.88 g/mol. Its IUPAC name is 2-[3-fluoro-4-[6-[2-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-yl)ethylcarbamoyl]-1H-benzimidazol-2-yl]phenyl]-N-[2-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-yl)ethyl]-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-[3-fluoro-4-[6-[2-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-yl)ethylcarbamoyl]-1H-benzimidazol-2-yl]phenyl]-N-[2-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-yl)ethyl]-3H-benzimidazole-5-carboxamide
PubChem CID138649269
Molecular FormulaC40H45FN12O2
Molecular Weight744.88 g/mol
Exact Mass744.38
IUPAC Name2-[3-fluoro-4-[6-[2-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-yl)ethylcarbamoyl]-1H-benzimidazol-2-yl]phenyl]-N-[2-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-yl)ethyl]-3H-benzimidazole-5-carboxamide
SMILESO=C(NCCN1CCCN2CCCN=C21)c1ccc2nc(-c3ccc(-c4nc5ccc(C(=O)NCCN6CCCN7CCCN=C76)cc5[nH]4)c(F)c3)[nH]c2c1
InChIInChI=1S/C40H45FN12O2/c41-30-23-26(35-46-31-9-6-27(24-33(31)48-35)37(54)42-13-21-52-19-3-17-50-15-1-11-44-39(50)52)5-8-29(30)36-47-32-10-7-28(25-34(32)49-36)38(55)43-14-22-53-20-4-18-51-16-2-12-45-40(51)53/h5-10,23-25H,1-4,11-22H2,(H,42,54)(H,43,55)(H,46,48)(H,47,49)
InChIKeyMRXPDQPAHRBOBL-UHFFFAOYSA-N
XLogP3.91
TPSA153.24 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500744.88
LogP ≤ 53.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 2-[3-fluoro-4-[6-[2-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-yl)ethylcarbamoyl]-1H-benzimidazol-2-yl]phenyl]-N-[2-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-yl)ethyl]-3H-benzimidazole-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-4-[6-[2-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-yl)ethylcarbamoyl]-1H-benzimidazol-2-yl]phenyl]-N-[2-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-yl)ethyl]-3H-benzimidazole-5-carboxamide?
The IUPAC name of 2-[3-fluoro-4-[6-[2-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-yl)ethylcarbamoyl]-1H-benzimidazol-2-yl]phenyl]-N-[2-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-yl)ethyl]-3H-benzimidazole-5-carboxamide (CID 138649269) is 2-[3-fluoro-4-[6-[2-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-yl)ethylcarbamoyl]-1H-benzimidazol-2-yl]phenyl]-N-[2-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-yl)ethyl]-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for 2-[3-fluoro-4-[6-[2-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-yl)ethylcarbamoyl]-1H-benzimidazol-2-yl]phenyl]-N-[2-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-yl)ethyl]-3H-benzimidazole-5-carboxamide?
The canonical SMILES for 2-[3-fluoro-4-[6-[2-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-yl)ethylcarbamoyl]-1H-benzimidazol-2-yl]phenyl]-N-[2-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-yl)ethyl]-3H-benzimidazole-5-carboxamide is O=C(NCCN1CCCN2CCCN=C21)c1ccc2nc(-c3ccc(-c4nc5ccc(C(=O)NCCN6CCCN7CCCN=C76)cc5[nH]4)c(F)c3)[nH]c2c1.
What is the InChIKey of 2-[3-fluoro-4-[6-[2-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-yl)ethylcarbamoyl]-1H-benzimidazol-2-yl]phenyl]-N-[2-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-yl)ethyl]-3H-benzimidazole-5-carboxamide?
The InChIKey is MRXPDQPAHRBOBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H45FN12O2/c41-30-23-26(35-46-31-9-6-27(24-33(31)48-35)37(54)42-13-21-52-19-3-17-50-15-1-11-44-39(50)52)5-8-29(30)36-47-32-10-7-28(25-34(32)49-36)38(55)43-14-22-53-20-4-18-51-16-2-12-45-40(51)53/h5-10,23-25H,1-4,11-22H2,(H,42,54)(H,43,55)(H,46,48)(H,47,49).
What are the key properties of 2-[3-fluoro-4-[6-[2-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-yl)ethylcarbamoyl]-1H-benzimidazol-2-yl]phenyl]-N-[2-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-yl)ethyl]-3H-benzimidazole-5-carboxamide?
2-[3-fluoro-4-[6-[2-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-yl)ethylcarbamoyl]-1H-benzimidazol-2-yl]phenyl]-N-[2-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-yl)ethyl]-3H-benzimidazole-5-carboxamide has a molecular weight of 744.88 g/mol, XLogP of 3.91, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-4-[6-[2-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-yl)ethylcarbamoyl]-1H-benzimidazol-2-yl]phenyl]-N-[2-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-yl)ethyl]-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 138649269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).