1-[5-(6-fluoro-1H-benzimidazol-2-yl)-4-methylpyrimidin-2-yl]-1,2-bis[3-(1-methylpiperidin-4-yl)propyl]-2-[4-methyl-5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrimidin-2-yl]hydrazine

C43H52F4N12 — CID 91230401

IUPAC1-[5-(6-fluoro-1H-benzimidazol-2-yl)-4-methylpyrimidin-2-yl]-1,2-bis[3-(1-methylpiperidin-4-yl)propyl]-2-[4-methyl-5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrimidin-2-yl]hydrazine
SMILESCc1nc(N(CCCC2CCN(C)CC2)N(CCCC2CCN(C)CC2)c2ncc(-c3nc4ccc(C(F)(F)F)cc4[nH]3)c(C)n2)ncc1-c1nc2ccc(F)cc2[nH]1
InChIInChI=1S/C43H52F4N12/c1-27-33(39-52-35-11-9-31(43(45,46)47)23-37(35)54-39)25-48-41(50-27)58(17-5-7-29-13-19-56(3)20-14-29)59(18-6-8-30-15-21-57(4)22-16-30)42-49-26-34(28(2)51-42)40-53-36-12-10-32(44)24-38(36)55-40/h9-12,23-26,29-30H,5-8,13-22H2,1-4H3,(H,52,54)(H,53,55)
InChIKeyAZYJNYHPBXTSSK-UHFFFAOYSA-N
MW812.97 g/mol
LogP8.60
Rot. Bonds13

About 1-[5-(6-fluoro-1H-benzimidazol-2-yl)-4-methylpyrimidin-2-yl]-1,2-bis[3-(1-methylpiperidin-4-yl)propyl]-2-[4-methyl-5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrimidin-2-yl]hydrazine

1-[5-(6-fluoro-1H-benzimidazol-2-yl)-4-methylpyrimidin-2-yl]-1,2-bis[3-(1-methylpiperidin-4-yl)propyl]-2-[4-methyl-5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrimidin-2-yl]hydrazine (PubChem CID 91230401) has the molecular formula C43H52F4N12 and a molecular weight of 812.97 g/mol. Its IUPAC name is 1-[5-(6-fluoro-1H-benzimidazol-2-yl)-4-methylpyrimidin-2-yl]-1,2-bis[3-(1-methylpiperidin-4-yl)propyl]-2-[4-methyl-5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrimidin-2-yl]hydrazine.

Molecular Properties

Compound Name1-[5-(6-fluoro-1H-benzimidazol-2-yl)-4-methylpyrimidin-2-yl]-1,2-bis[3-(1-methylpiperidin-4-yl)propyl]-2-[4-methyl-5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrimidin-2-yl]hydrazine
PubChem CID91230401
Molecular FormulaC43H52F4N12
Molecular Weight812.97 g/mol
Exact Mass812.44
IUPAC Name1-[5-(6-fluoro-1H-benzimidazol-2-yl)-4-methylpyrimidin-2-yl]-1,2-bis[3-(1-methylpiperidin-4-yl)propyl]-2-[4-methyl-5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrimidin-2-yl]hydrazine
SMILESCc1nc(N(CCCC2CCN(C)CC2)N(CCCC2CCN(C)CC2)c2ncc(-c3nc4ccc(C(F)(F)F)cc4[nH]3)c(C)n2)ncc1-c1nc2ccc(F)cc2[nH]1
InChIInChI=1S/C43H52F4N12/c1-27-33(39-52-35-11-9-31(43(45,46)47)23-37(35)54-39)25-48-41(50-27)58(17-5-7-29-13-19-56(3)20-14-29)59(18-6-8-30-15-21-57(4)22-16-30)42-49-26-34(28(2)51-42)40-53-36-12-10-32(44)24-38(36)55-40/h9-12,23-26,29-30H,5-8,13-22H2,1-4H3,(H,52,54)(H,53,55)
InChIKeyAZYJNYHPBXTSSK-UHFFFAOYSA-N
XLogP8.60
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500812.97
LogP ≤ 58.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[5-(6-fluoro-1H-benzimidazol-2-yl)-4-methylpyrimidin-2-yl]-1,2-bis[3-(1-methylpiperidin-4-yl)propyl]-2-[4-methyl-5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrimidin-2-yl]hydrazine with MolForge

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Related Compounds

Abemaciclib
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Toreforant
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2,2'-Di-4-pyridinyl-5,5'-bi-1H-benzimidazole
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PF-4708671
CID 51371303
6-methyl-2-[1-({4-[3-phenyl-5-(1H-1,2,3,4-tetrazol-5-yl)pyridin-2-yl]phenyl}methyl)piperidin-4-yl]-1H-1,3-benzodiazole
CID 11168481
6-fluoro-2-[1-({4-[3-phenyl-5-(1H-1,2,3,4-tetrazol-5-yl)pyridin-2-yl]phenyl}methyl)piperidin-4-yl]-1H-1,3-benzodiazole
CID 11341558
Bay-985
CID 145925685
1-[3-(6-fluoro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-4-pyridinyl]piperidin-4-amine
CID 118057816
N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-amine
CID 122657565
5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine
CID 122657605
US10696678, Example 27
CID 122657629
5-fluoro-4-(5-fluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)-N-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine
CID 129102589

Frequently Asked Questions

What is the IUPAC name of 1-[5-(6-fluoro-1H-benzimidazol-2-yl)-4-methylpyrimidin-2-yl]-1,2-bis[3-(1-methylpiperidin-4-yl)propyl]-2-[4-methyl-5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrimidin-2-yl]hydrazine?
The IUPAC name of 1-[5-(6-fluoro-1H-benzimidazol-2-yl)-4-methylpyrimidin-2-yl]-1,2-bis[3-(1-methylpiperidin-4-yl)propyl]-2-[4-methyl-5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrimidin-2-yl]hydrazine (CID 91230401) is 1-[5-(6-fluoro-1H-benzimidazol-2-yl)-4-methylpyrimidin-2-yl]-1,2-bis[3-(1-methylpiperidin-4-yl)propyl]-2-[4-methyl-5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrimidin-2-yl]hydrazine.
What is the SMILES notation for 1-[5-(6-fluoro-1H-benzimidazol-2-yl)-4-methylpyrimidin-2-yl]-1,2-bis[3-(1-methylpiperidin-4-yl)propyl]-2-[4-methyl-5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrimidin-2-yl]hydrazine?
The canonical SMILES for 1-[5-(6-fluoro-1H-benzimidazol-2-yl)-4-methylpyrimidin-2-yl]-1,2-bis[3-(1-methylpiperidin-4-yl)propyl]-2-[4-methyl-5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrimidin-2-yl]hydrazine is Cc1nc(N(CCCC2CCN(C)CC2)N(CCCC2CCN(C)CC2)c2ncc(-c3nc4ccc(C(F)(F)F)cc4[nH]3)c(C)n2)ncc1-c1nc2ccc(F)cc2[nH]1.
What is the InChIKey of 1-[5-(6-fluoro-1H-benzimidazol-2-yl)-4-methylpyrimidin-2-yl]-1,2-bis[3-(1-methylpiperidin-4-yl)propyl]-2-[4-methyl-5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrimidin-2-yl]hydrazine?
The InChIKey is AZYJNYHPBXTSSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H52F4N12/c1-27-33(39-52-35-11-9-31(43(45,46)47)23-37(35)54-39)25-48-41(50-27)58(17-5-7-29-13-19-56(3)20-14-29)59(18-6-8-30-15-21-57(4)22-16-30)42-49-26-34(28(2)51-42)40-53-36-12-10-32(44)24-38(36)55-40/h9-12,23-26,29-30H,5-8,13-22H2,1-4H3,(H,52,54)(H,53,55).
What are the key properties of 1-[5-(6-fluoro-1H-benzimidazol-2-yl)-4-methylpyrimidin-2-yl]-1,2-bis[3-(1-methylpiperidin-4-yl)propyl]-2-[4-methyl-5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrimidin-2-yl]hydrazine?
1-[5-(6-fluoro-1H-benzimidazol-2-yl)-4-methylpyrimidin-2-yl]-1,2-bis[3-(1-methylpiperidin-4-yl)propyl]-2-[4-methyl-5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrimidin-2-yl]hydrazine has a molecular weight of 812.97 g/mol, XLogP of 8.60, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(6-fluoro-1H-benzimidazol-2-yl)-4-methylpyrimidin-2-yl]-1,2-bis[3-(1-methylpiperidin-4-yl)propyl]-2-[4-methyl-5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrimidin-2-yl]hydrazine is sourced from PubChem (CID 91230401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).