4-[4-(2-methoxyphenyl)-1H-benzimidazol-2-yl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine

C25H25N7O — CID 59279362

IUPAC4-[4-(2-methoxyphenyl)-1H-benzimidazol-2-yl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine
SMILESCOc1ccccc1-c1cccc2[nH]c(C3(N)CCN(c4ncnc5[nH]ccc45)CC3)nc12
InChIInChI=1S/C25H25N7O/c1-33-20-8-3-2-5-16(20)17-6-4-7-19-21(17)31-24(30-19)25(26)10-13-32(14-11-25)23-18-9-12-27-22(18)28-15-29-23/h2-9,12,15H,10-11,13-14,26H2,1H3,(H,30,31)(H,27,28,29)
InChIKeyDUYSHNBMYNSUOO-UHFFFAOYSA-N
MW439.52 g/mol
LogP3.96
Rot. Bonds4

About 4-[4-(2-methoxyphenyl)-1H-benzimidazol-2-yl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine

4-[4-(2-methoxyphenyl)-1H-benzimidazol-2-yl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine (PubChem CID 59279362) has the molecular formula C25H25N7O and a molecular weight of 439.52 g/mol. Its IUPAC name is 4-[4-(2-methoxyphenyl)-1H-benzimidazol-2-yl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine.

Molecular Properties

Compound Name4-[4-(2-methoxyphenyl)-1H-benzimidazol-2-yl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine
PubChem CID59279362
Molecular FormulaC25H25N7O
Molecular Weight439.52 g/mol
Exact Mass439.21
IUPAC Name4-[4-(2-methoxyphenyl)-1H-benzimidazol-2-yl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine
SMILESCOc1ccccc1-c1cccc2[nH]c(C3(N)CCN(c4ncnc5[nH]ccc45)CC3)nc12
InChIInChI=1S/C25H25N7O/c1-33-20-8-3-2-5-16(20)17-6-4-7-19-21(17)31-24(30-19)25(26)10-13-32(14-11-25)23-18-9-12-27-22(18)28-15-29-23/h2-9,12,15H,10-11,13-14,26H2,1H3,(H,30,31)(H,27,28,29)
InChIKeyDUYSHNBMYNSUOO-UHFFFAOYSA-N
XLogP3.96
TPSA108.74 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-methoxyphenyl)-1H-benzimidazol-2-yl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine?
The IUPAC name of 4-[4-(2-methoxyphenyl)-1H-benzimidazol-2-yl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine (CID 59279362) is 4-[4-(2-methoxyphenyl)-1H-benzimidazol-2-yl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine.
What is the SMILES notation for 4-[4-(2-methoxyphenyl)-1H-benzimidazol-2-yl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine?
The canonical SMILES for 4-[4-(2-methoxyphenyl)-1H-benzimidazol-2-yl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine is COc1ccccc1-c1cccc2[nH]c(C3(N)CCN(c4ncnc5[nH]ccc45)CC3)nc12.
What is the InChIKey of 4-[4-(2-methoxyphenyl)-1H-benzimidazol-2-yl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine?
The InChIKey is DUYSHNBMYNSUOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N7O/c1-33-20-8-3-2-5-16(20)17-6-4-7-19-21(17)31-24(30-19)25(26)10-13-32(14-11-25)23-18-9-12-27-22(18)28-15-29-23/h2-9,12,15H,10-11,13-14,26H2,1H3,(H,30,31)(H,27,28,29).
What are the key properties of 4-[4-(2-methoxyphenyl)-1H-benzimidazol-2-yl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine?
4-[4-(2-methoxyphenyl)-1H-benzimidazol-2-yl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine has a molecular weight of 439.52 g/mol, XLogP of 3.96, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-methoxyphenyl)-1H-benzimidazol-2-yl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine is sourced from PubChem (CID 59279362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).