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

C46H61FN12 — CID 90815010

IUPAC1-[5-(5-fluoro-4-methyl-1H-benzimidazol-2-yl)-4-propan-2-ylpyrimidin-2-yl]-2-[4-methyl-5-(4-methyl-1H-benzimidazol-2-yl)pyrimidin-2-yl]-1,2-bis[3-(1-methylpiperidin-4-yl)propyl]hydrazine
SMILESCc1nc(N(CCCC2CCN(C)CC2)N(CCCC2CCN(C)CC2)c2ncc(-c3nc4c(C)c(F)ccc4[nH]3)c(C(C)C)n2)ncc1-c1nc2c(C)cccc2[nH]1
InChIInChI=1S/C46H61FN12/c1-29(2)40-36(44-52-39-16-15-37(47)31(4)42(39)54-44)28-49-46(55-40)59(22-10-13-34-19-25-57(7)26-20-34)58(21-9-12-33-17-23-56(6)24-18-33)45-48-27-35(32(5)50-45)43-51-38-14-8-11-30(3)41(38)53-43/h8,11,14-16,27-29,33-34H,9-10,12-13,17-26H2,1-7H3,(H,51,53)(H,52,54)
InChIKeySXANPVSQTSWDPF-UHFFFAOYSA-N
MW801.08 g/mol
LogP9.01
Rot. Bonds14

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

1-[5-(5-fluoro-4-methyl-1H-benzimidazol-2-yl)-4-propan-2-ylpyrimidin-2-yl]-2-[4-methyl-5-(4-methyl-1H-benzimidazol-2-yl)pyrimidin-2-yl]-1,2-bis[3-(1-methylpiperidin-4-yl)propyl]hydrazine (PubChem CID 90815010) has the molecular formula C46H61FN12 and a molecular weight of 801.08 g/mol. Its IUPAC name is 1-[5-(5-fluoro-4-methyl-1H-benzimidazol-2-yl)-4-propan-2-ylpyrimidin-2-yl]-2-[4-methyl-5-(4-methyl-1H-benzimidazol-2-yl)pyrimidin-2-yl]-1,2-bis[3-(1-methylpiperidin-4-yl)propyl]hydrazine.

Molecular Properties

Compound Name1-[5-(5-fluoro-4-methyl-1H-benzimidazol-2-yl)-4-propan-2-ylpyrimidin-2-yl]-2-[4-methyl-5-(4-methyl-1H-benzimidazol-2-yl)pyrimidin-2-yl]-1,2-bis[3-(1-methylpiperidin-4-yl)propyl]hydrazine
PubChem CID90815010
Molecular FormulaC46H61FN12
Molecular Weight801.08 g/mol
Exact Mass800.51
IUPAC Name1-[5-(5-fluoro-4-methyl-1H-benzimidazol-2-yl)-4-propan-2-ylpyrimidin-2-yl]-2-[4-methyl-5-(4-methyl-1H-benzimidazol-2-yl)pyrimidin-2-yl]-1,2-bis[3-(1-methylpiperidin-4-yl)propyl]hydrazine
SMILESCc1nc(N(CCCC2CCN(C)CC2)N(CCCC2CCN(C)CC2)c2ncc(-c3nc4c(C)c(F)ccc4[nH]3)c(C(C)C)n2)ncc1-c1nc2c(C)cccc2[nH]1
InChIInChI=1S/C46H61FN12/c1-29(2)40-36(44-52-39-16-15-37(47)31(4)42(39)54-44)28-49-46(55-40)59(22-10-13-34-19-25-57(7)26-20-34)58(21-9-12-33-17-23-56(6)24-18-33)45-48-27-35(32(5)50-45)43-51-38-14-8-11-30(3)41(38)53-43/h8,11,14-16,27-29,33-34H,9-10,12-13,17-26H2,1-7H3,(H,51,53)(H,52,54)
InChIKeySXANPVSQTSWDPF-UHFFFAOYSA-N
XLogP9.01
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500801.08
LogP ≤ 59.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(5-fluoro-4-methyl-1H-benzimidazol-2-yl)-4-propan-2-ylpyrimidin-2-yl]-2-[4-methyl-5-(4-methyl-1H-benzimidazol-2-yl)pyrimidin-2-yl]-1,2-bis[3-(1-methylpiperidin-4-yl)propyl]hydrazine?
The IUPAC name of 1-[5-(5-fluoro-4-methyl-1H-benzimidazol-2-yl)-4-propan-2-ylpyrimidin-2-yl]-2-[4-methyl-5-(4-methyl-1H-benzimidazol-2-yl)pyrimidin-2-yl]-1,2-bis[3-(1-methylpiperidin-4-yl)propyl]hydrazine (CID 90815010) is 1-[5-(5-fluoro-4-methyl-1H-benzimidazol-2-yl)-4-propan-2-ylpyrimidin-2-yl]-2-[4-methyl-5-(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-[5-(5-fluoro-4-methyl-1H-benzimidazol-2-yl)-4-propan-2-ylpyrimidin-2-yl]-2-[4-methyl-5-(4-methyl-1H-benzimidazol-2-yl)pyrimidin-2-yl]-1,2-bis[3-(1-methylpiperidin-4-yl)propyl]hydrazine?
The canonical SMILES for 1-[5-(5-fluoro-4-methyl-1H-benzimidazol-2-yl)-4-propan-2-ylpyrimidin-2-yl]-2-[4-methyl-5-(4-methyl-1H-benzimidazol-2-yl)pyrimidin-2-yl]-1,2-bis[3-(1-methylpiperidin-4-yl)propyl]hydrazine is Cc1nc(N(CCCC2CCN(C)CC2)N(CCCC2CCN(C)CC2)c2ncc(-c3nc4c(C)c(F)ccc4[nH]3)c(C(C)C)n2)ncc1-c1nc2c(C)cccc2[nH]1.
What is the InChIKey of 1-[5-(5-fluoro-4-methyl-1H-benzimidazol-2-yl)-4-propan-2-ylpyrimidin-2-yl]-2-[4-methyl-5-(4-methyl-1H-benzimidazol-2-yl)pyrimidin-2-yl]-1,2-bis[3-(1-methylpiperidin-4-yl)propyl]hydrazine?
The InChIKey is SXANPVSQTSWDPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H61FN12/c1-29(2)40-36(44-52-39-16-15-37(47)31(4)42(39)54-44)28-49-46(55-40)59(22-10-13-34-19-25-57(7)26-20-34)58(21-9-12-33-17-23-56(6)24-18-33)45-48-27-35(32(5)50-45)43-51-38-14-8-11-30(3)41(38)53-43/h8,11,14-16,27-29,33-34H,9-10,12-13,17-26H2,1-7H3,(H,51,53)(H,52,54).
What are the key properties of 1-[5-(5-fluoro-4-methyl-1H-benzimidazol-2-yl)-4-propan-2-ylpyrimidin-2-yl]-2-[4-methyl-5-(4-methyl-1H-benzimidazol-2-yl)pyrimidin-2-yl]-1,2-bis[3-(1-methylpiperidin-4-yl)propyl]hydrazine?
1-[5-(5-fluoro-4-methyl-1H-benzimidazol-2-yl)-4-propan-2-ylpyrimidin-2-yl]-2-[4-methyl-5-(4-methyl-1H-benzimidazol-2-yl)pyrimidin-2-yl]-1,2-bis[3-(1-methylpiperidin-4-yl)propyl]hydrazine has a molecular weight of 801.08 g/mol, XLogP of 9.01, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(5-fluoro-4-methyl-1H-benzimidazol-2-yl)-4-propan-2-ylpyrimidin-2-yl]-2-[4-methyl-5-(4-methyl-1H-benzimidazol-2-yl)pyrimidin-2-yl]-1,2-bis[3-(1-methylpiperidin-4-yl)propyl]hydrazine is sourced from PubChem (CID 90815010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).