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

C50H64F2N12 — CID 90686003

IUPAC1-[4-cyclobutyl-5-(4,5-difluoro-1H-benzimidazol-2-yl)pyrimidin-2-yl]-2-[4-cyclobutyl-5-(4,5-dimethyl-1H-benzimidazol-2-yl)pyrimidin-2-yl]-1,2-bis[3-(1-methylpiperidin-4-yl)propyl]hydrazine
SMILESCc1ccc2[nH]c(-c3cnc(N(CCCC4CCN(C)CC4)N(CCCC4CCN(C)CC4)c4ncc(-c5nc6c(F)c(F)ccc6[nH]5)c(C5CCC5)n4)nc3C3CCC3)nc2c1C
InChIInChI=1S/C50H64F2N12/c1-31-15-17-40-43(32(31)2)57-47(55-40)37-29-53-49(59-44(37)35-11-5-12-35)63(23-7-9-33-19-25-61(3)26-20-33)64(24-8-10-34-21-27-62(4)28-22-34)50-54-30-38(45(60-50)36-13-6-14-36)48-56-41-18-16-39(51)42(52)46(41)58-48/h15-18,29-30,33-36H,5-14,19-28H2,1-4H3,(H,55,57)(H,56,58)
InChIKeyQPOWHYGFAWDFTG-UHFFFAOYSA-N
MW871.14 g/mol
LogP10.26
Rot. Bonds15

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

1-[4-cyclobutyl-5-(4,5-difluoro-1H-benzimidazol-2-yl)pyrimidin-2-yl]-2-[4-cyclobutyl-5-(4,5-dimethyl-1H-benzimidazol-2-yl)pyrimidin-2-yl]-1,2-bis[3-(1-methylpiperidin-4-yl)propyl]hydrazine (PubChem CID 90686003) has the molecular formula C50H64F2N12 and a molecular weight of 871.14 g/mol. Its IUPAC name is 1-[4-cyclobutyl-5-(4,5-difluoro-1H-benzimidazol-2-yl)pyrimidin-2-yl]-2-[4-cyclobutyl-5-(4,5-dimethyl-1H-benzimidazol-2-yl)pyrimidin-2-yl]-1,2-bis[3-(1-methylpiperidin-4-yl)propyl]hydrazine.

Molecular Properties

Compound Name1-[4-cyclobutyl-5-(4,5-difluoro-1H-benzimidazol-2-yl)pyrimidin-2-yl]-2-[4-cyclobutyl-5-(4,5-dimethyl-1H-benzimidazol-2-yl)pyrimidin-2-yl]-1,2-bis[3-(1-methylpiperidin-4-yl)propyl]hydrazine
PubChem CID90686003
Molecular FormulaC50H64F2N12
Molecular Weight871.14 g/mol
Exact Mass870.53
IUPAC Name1-[4-cyclobutyl-5-(4,5-difluoro-1H-benzimidazol-2-yl)pyrimidin-2-yl]-2-[4-cyclobutyl-5-(4,5-dimethyl-1H-benzimidazol-2-yl)pyrimidin-2-yl]-1,2-bis[3-(1-methylpiperidin-4-yl)propyl]hydrazine
SMILESCc1ccc2[nH]c(-c3cnc(N(CCCC4CCN(C)CC4)N(CCCC4CCN(C)CC4)c4ncc(-c5nc6c(F)c(F)ccc6[nH]5)c(C5CCC5)n4)nc3C3CCC3)nc2c1C
InChIInChI=1S/C50H64F2N12/c1-31-15-17-40-43(32(31)2)57-47(55-40)37-29-53-49(59-44(37)35-11-5-12-35)63(23-7-9-33-19-25-61(3)26-20-33)64(24-8-10-34-21-27-62(4)28-22-34)50-54-30-38(45(60-50)36-13-6-14-36)48-56-41-18-16-39(51)42(52)46(41)58-48/h15-18,29-30,33-36H,5-14,19-28H2,1-4H3,(H,55,57)(H,56,58)
InChIKeyQPOWHYGFAWDFTG-UHFFFAOYSA-N
XLogP10.26
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500871.14
LogP ≤ 510.26
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-(4,5-difluoro-1H-benzimidazol-2-yl)pyrimidin-2-yl]-2-[4-cyclobutyl-5-(4,5-dimethyl-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

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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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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
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N-ethyl-6-fluoro-3-(2-piperazin-1-ylpyrimidin-5-yl)-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-amine
CID 146646640
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CID 164610567

Frequently Asked Questions

What is the IUPAC name of 1-[4-cyclobutyl-5-(4,5-difluoro-1H-benzimidazol-2-yl)pyrimidin-2-yl]-2-[4-cyclobutyl-5-(4,5-dimethyl-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-(4,5-difluoro-1H-benzimidazol-2-yl)pyrimidin-2-yl]-2-[4-cyclobutyl-5-(4,5-dimethyl-1H-benzimidazol-2-yl)pyrimidin-2-yl]-1,2-bis[3-(1-methylpiperidin-4-yl)propyl]hydrazine (CID 90686003) is 1-[4-cyclobutyl-5-(4,5-difluoro-1H-benzimidazol-2-yl)pyrimidin-2-yl]-2-[4-cyclobutyl-5-(4,5-dimethyl-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-(4,5-difluoro-1H-benzimidazol-2-yl)pyrimidin-2-yl]-2-[4-cyclobutyl-5-(4,5-dimethyl-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-(4,5-difluoro-1H-benzimidazol-2-yl)pyrimidin-2-yl]-2-[4-cyclobutyl-5-(4,5-dimethyl-1H-benzimidazol-2-yl)pyrimidin-2-yl]-1,2-bis[3-(1-methylpiperidin-4-yl)propyl]hydrazine is Cc1ccc2[nH]c(-c3cnc(N(CCCC4CCN(C)CC4)N(CCCC4CCN(C)CC4)c4ncc(-c5nc6c(F)c(F)ccc6[nH]5)c(C5CCC5)n4)nc3C3CCC3)nc2c1C.
What is the InChIKey of 1-[4-cyclobutyl-5-(4,5-difluoro-1H-benzimidazol-2-yl)pyrimidin-2-yl]-2-[4-cyclobutyl-5-(4,5-dimethyl-1H-benzimidazol-2-yl)pyrimidin-2-yl]-1,2-bis[3-(1-methylpiperidin-4-yl)propyl]hydrazine?
The InChIKey is QPOWHYGFAWDFTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H64F2N12/c1-31-15-17-40-43(32(31)2)57-47(55-40)37-29-53-49(59-44(37)35-11-5-12-35)63(23-7-9-33-19-25-61(3)26-20-33)64(24-8-10-34-21-27-62(4)28-22-34)50-54-30-38(45(60-50)36-13-6-14-36)48-56-41-18-16-39(51)42(52)46(41)58-48/h15-18,29-30,33-36H,5-14,19-28H2,1-4H3,(H,55,57)(H,56,58).
What are the key properties of 1-[4-cyclobutyl-5-(4,5-difluoro-1H-benzimidazol-2-yl)pyrimidin-2-yl]-2-[4-cyclobutyl-5-(4,5-dimethyl-1H-benzimidazol-2-yl)pyrimidin-2-yl]-1,2-bis[3-(1-methylpiperidin-4-yl)propyl]hydrazine?
1-[4-cyclobutyl-5-(4,5-difluoro-1H-benzimidazol-2-yl)pyrimidin-2-yl]-2-[4-cyclobutyl-5-(4,5-dimethyl-1H-benzimidazol-2-yl)pyrimidin-2-yl]-1,2-bis[3-(1-methylpiperidin-4-yl)propyl]hydrazine has a molecular weight of 871.14 g/mol, XLogP of 10.26, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-cyclobutyl-5-(4,5-difluoro-1H-benzimidazol-2-yl)pyrimidin-2-yl]-2-[4-cyclobutyl-5-(4,5-dimethyl-1H-benzimidazol-2-yl)pyrimidin-2-yl]-1,2-bis[3-(1-methylpiperidin-4-yl)propyl]hydrazine is sourced from PubChem (CID 90686003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).