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

C46H58F2N12 — CID 91173931

IUPAC1-[4-cyclobutyl-5-(5-fluoro-4-methyl-1H-benzimidazol-2-yl)pyrimidin-2-yl]-2-[5-(5-fluoro-4-methyl-1H-benzimidazol-2-yl)pyrimidin-2-yl]-1,2-bis[3-(1-methylpiperidin-4-yl)propyl]hydrazine
SMILESCc1c(F)ccc2[nH]c(-c3cnc(N(CCCC4CCN(C)CC4)N(CCCC4CCN(C)CC4)c4ncc(-c5nc6c(C)c(F)ccc6[nH]5)c(C5CCC5)n4)nc3)nc12
InChIInChI=1S/C46H58F2N12/c1-29-36(47)12-14-38-40(29)54-43(52-38)34-26-49-45(50-27-34)59(20-6-8-31-16-22-57(3)23-17-31)60(21-7-9-32-18-24-58(4)25-19-32)46-51-28-35(42(56-46)33-10-5-11-33)44-53-39-15-13-37(48)30(2)41(39)55-44/h12-15,26-28,31-33H,5-11,16-25H2,1-4H3,(H,52,54)(H,53,55)
InChIKeyOEJMIRWCFFARIQ-UHFFFAOYSA-N
MW817.05 g/mol
LogP8.99
Rot. Bonds14

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

1-[4-cyclobutyl-5-(5-fluoro-4-methyl-1H-benzimidazol-2-yl)pyrimidin-2-yl]-2-[5-(5-fluoro-4-methyl-1H-benzimidazol-2-yl)pyrimidin-2-yl]-1,2-bis[3-(1-methylpiperidin-4-yl)propyl]hydrazine (PubChem CID 91173931) has the molecular formula C46H58F2N12 and a molecular weight of 817.05 g/mol. Its IUPAC name is 1-[4-cyclobutyl-5-(5-fluoro-4-methyl-1H-benzimidazol-2-yl)pyrimidin-2-yl]-2-[5-(5-fluoro-4-methyl-1H-benzimidazol-2-yl)pyrimidin-2-yl]-1,2-bis[3-(1-methylpiperidin-4-yl)propyl]hydrazine.

Molecular Properties

Compound Name1-[4-cyclobutyl-5-(5-fluoro-4-methyl-1H-benzimidazol-2-yl)pyrimidin-2-yl]-2-[5-(5-fluoro-4-methyl-1H-benzimidazol-2-yl)pyrimidin-2-yl]-1,2-bis[3-(1-methylpiperidin-4-yl)propyl]hydrazine
PubChem CID91173931
Molecular FormulaC46H58F2N12
Molecular Weight817.05 g/mol
Exact Mass816.49
IUPAC Name1-[4-cyclobutyl-5-(5-fluoro-4-methyl-1H-benzimidazol-2-yl)pyrimidin-2-yl]-2-[5-(5-fluoro-4-methyl-1H-benzimidazol-2-yl)pyrimidin-2-yl]-1,2-bis[3-(1-methylpiperidin-4-yl)propyl]hydrazine
SMILESCc1c(F)ccc2[nH]c(-c3cnc(N(CCCC4CCN(C)CC4)N(CCCC4CCN(C)CC4)c4ncc(-c5nc6c(C)c(F)ccc6[nH]5)c(C5CCC5)n4)nc3)nc12
InChIInChI=1S/C46H58F2N12/c1-29-36(47)12-14-38-40(29)54-43(52-38)34-26-49-45(50-27-34)59(20-6-8-31-16-22-57(3)23-17-31)60(21-7-9-32-18-24-58(4)25-19-32)46-51-28-35(42(56-46)33-10-5-11-33)44-53-39-15-13-37(48)30(2)41(39)55-44/h12-15,26-28,31-33H,5-11,16-25H2,1-4H3,(H,52,54)(H,53,55)
InChIKeyOEJMIRWCFFARIQ-UHFFFAOYSA-N
XLogP8.99
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500817.05
LogP ≤ 58.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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

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Related Compounds

Abemaciclib
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Toreforant
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PF-4708671
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Apto-253
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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
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US11420970, Example 198
CID 156073186
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-[4-cyclobutyl-5-(5-fluoro-4-methyl-1H-benzimidazol-2-yl)pyrimidin-2-yl]-2-[5-(5-fluoro-4-methyl-1H-benzimidazol-2-yl)pyrimidin-2-yl]-1,2-bis[3-(1-methylpiperidin-4-yl)propyl]hydrazine?
The IUPAC name of 1-[4-cyclobutyl-5-(5-fluoro-4-methyl-1H-benzimidazol-2-yl)pyrimidin-2-yl]-2-[5-(5-fluoro-4-methyl-1H-benzimidazol-2-yl)pyrimidin-2-yl]-1,2-bis[3-(1-methylpiperidin-4-yl)propyl]hydrazine (CID 91173931) is 1-[4-cyclobutyl-5-(5-fluoro-4-methyl-1H-benzimidazol-2-yl)pyrimidin-2-yl]-2-[5-(5-fluoro-4-methyl-1H-benzimidazol-2-yl)pyrimidin-2-yl]-1,2-bis[3-(1-methylpiperidin-4-yl)propyl]hydrazine.
What is the SMILES notation for 1-[4-cyclobutyl-5-(5-fluoro-4-methyl-1H-benzimidazol-2-yl)pyrimidin-2-yl]-2-[5-(5-fluoro-4-methyl-1H-benzimidazol-2-yl)pyrimidin-2-yl]-1,2-bis[3-(1-methylpiperidin-4-yl)propyl]hydrazine?
The canonical SMILES for 1-[4-cyclobutyl-5-(5-fluoro-4-methyl-1H-benzimidazol-2-yl)pyrimidin-2-yl]-2-[5-(5-fluoro-4-methyl-1H-benzimidazol-2-yl)pyrimidin-2-yl]-1,2-bis[3-(1-methylpiperidin-4-yl)propyl]hydrazine is Cc1c(F)ccc2[nH]c(-c3cnc(N(CCCC4CCN(C)CC4)N(CCCC4CCN(C)CC4)c4ncc(-c5nc6c(C)c(F)ccc6[nH]5)c(C5CCC5)n4)nc3)nc12.
What is the InChIKey of 1-[4-cyclobutyl-5-(5-fluoro-4-methyl-1H-benzimidazol-2-yl)pyrimidin-2-yl]-2-[5-(5-fluoro-4-methyl-1H-benzimidazol-2-yl)pyrimidin-2-yl]-1,2-bis[3-(1-methylpiperidin-4-yl)propyl]hydrazine?
The InChIKey is OEJMIRWCFFARIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H58F2N12/c1-29-36(47)12-14-38-40(29)54-43(52-38)34-26-49-45(50-27-34)59(20-6-8-31-16-22-57(3)23-17-31)60(21-7-9-32-18-24-58(4)25-19-32)46-51-28-35(42(56-46)33-10-5-11-33)44-53-39-15-13-37(48)30(2)41(39)55-44/h12-15,26-28,31-33H,5-11,16-25H2,1-4H3,(H,52,54)(H,53,55).
What are the key properties of 1-[4-cyclobutyl-5-(5-fluoro-4-methyl-1H-benzimidazol-2-yl)pyrimidin-2-yl]-2-[5-(5-fluoro-4-methyl-1H-benzimidazol-2-yl)pyrimidin-2-yl]-1,2-bis[3-(1-methylpiperidin-4-yl)propyl]hydrazine?
1-[4-cyclobutyl-5-(5-fluoro-4-methyl-1H-benzimidazol-2-yl)pyrimidin-2-yl]-2-[5-(5-fluoro-4-methyl-1H-benzimidazol-2-yl)pyrimidin-2-yl]-1,2-bis[3-(1-methylpiperidin-4-yl)propyl]hydrazine has a molecular weight of 817.05 g/mol, XLogP of 8.99, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-cyclobutyl-5-(5-fluoro-4-methyl-1H-benzimidazol-2-yl)pyrimidin-2-yl]-2-[5-(5-fluoro-4-methyl-1H-benzimidazol-2-yl)pyrimidin-2-yl]-1,2-bis[3-(1-methylpiperidin-4-yl)propyl]hydrazine is sourced from PubChem (CID 91173931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).