[4-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]pyrimidin-2-yl]-cyclopropylmethanamine

C30H37N7 — CID 68577304

IUPAC[4-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]pyrimidin-2-yl]-cyclopropylmethanamine
SMILESCC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5ccnc(C(N)C6CC6)n5)CC4)cccc3[nH]2)cc1
InChIInChI=1S/C30H37N7/c1-30(2,3)22-11-9-21(10-12-22)28-34-24-5-4-6-25(27(24)35-28)37-17-15-36(16-18-37)19-23-13-14-32-29(33-23)26(31)20-7-8-20/h4-6,9-14,20,26H,7-8,15-19,31H2,1-3H3,(H,34,35)
InChIKeyJYUZKGAKTGLPEB-UHFFFAOYSA-N
MW495.68 g/mol
LogP5.05
Rot. Bonds6

About [4-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]pyrimidin-2-yl]-cyclopropylmethanamine

[4-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]pyrimidin-2-yl]-cyclopropylmethanamine (PubChem CID 68577304) has the molecular formula C30H37N7 and a molecular weight of 495.68 g/mol. Its IUPAC name is [4-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]pyrimidin-2-yl]-cyclopropylmethanamine.

Molecular Properties

Compound Name[4-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]pyrimidin-2-yl]-cyclopropylmethanamine
PubChem CID68577304
Molecular FormulaC30H37N7
Molecular Weight495.68 g/mol
Exact Mass495.31
IUPAC Name[4-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]pyrimidin-2-yl]-cyclopropylmethanamine
SMILESCC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5ccnc(C(N)C6CC6)n5)CC4)cccc3[nH]2)cc1
InChIInChI=1S/C30H37N7/c1-30(2,3)22-11-9-21(10-12-22)28-34-24-5-4-6-25(27(24)35-28)37-17-15-36(16-18-37)19-23-13-14-32-29(33-23)26(31)20-7-8-20/h4-6,9-14,20,26H,7-8,15-19,31H2,1-3H3,(H,34,35)
InChIKeyJYUZKGAKTGLPEB-UHFFFAOYSA-N
XLogP5.05
TPSA86.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.68
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]pyrimidin-2-yl]-cyclopropylmethanamine?
The IUPAC name of [4-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]pyrimidin-2-yl]-cyclopropylmethanamine (CID 68577304) is [4-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]pyrimidin-2-yl]-cyclopropylmethanamine.
What is the SMILES notation for [4-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]pyrimidin-2-yl]-cyclopropylmethanamine?
The canonical SMILES for [4-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]pyrimidin-2-yl]-cyclopropylmethanamine is CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5ccnc(C(N)C6CC6)n5)CC4)cccc3[nH]2)cc1.
What is the InChIKey of [4-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]pyrimidin-2-yl]-cyclopropylmethanamine?
The InChIKey is JYUZKGAKTGLPEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N7/c1-30(2,3)22-11-9-21(10-12-22)28-34-24-5-4-6-25(27(24)35-28)37-17-15-36(16-18-37)19-23-13-14-32-29(33-23)26(31)20-7-8-20/h4-6,9-14,20,26H,7-8,15-19,31H2,1-3H3,(H,34,35).
What are the key properties of [4-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]pyrimidin-2-yl]-cyclopropylmethanamine?
[4-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]pyrimidin-2-yl]-cyclopropylmethanamine has a molecular weight of 495.68 g/mol, XLogP of 5.05, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]pyrimidin-2-yl]-cyclopropylmethanamine is sourced from PubChem (CID 68577304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).