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

C22H21N7O — CID 59279382

IUPAC4-[4-(furan-3-yl)-1H-benzimidazol-2-yl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine
SMILESNC1(c2nc3c(-c4ccoc4)cccc3[nH]2)CCN(c2ncnc3[nH]ccc23)CC1
InChIInChI=1S/C22H21N7O/c23-22(6-9-29(10-7-22)20-16-4-8-24-19(16)25-13-26-20)21-27-17-3-1-2-15(18(17)28-21)14-5-11-30-12-14/h1-5,8,11-13H,6-7,9-10,23H2,(H,27,28)(H,24,25,26)
InChIKeyVRTSUSNYFBXLAR-UHFFFAOYSA-N
MW399.46 g/mol
LogP3.55
Rot. Bonds3

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

4-[4-(furan-3-yl)-1H-benzimidazol-2-yl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine (PubChem CID 59279382) has the molecular formula C22H21N7O and a molecular weight of 399.46 g/mol. Its IUPAC name is 4-[4-(furan-3-yl)-1H-benzimidazol-2-yl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine.

Molecular Properties

Compound Name4-[4-(furan-3-yl)-1H-benzimidazol-2-yl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine
PubChem CID59279382
Molecular FormulaC22H21N7O
Molecular Weight399.46 g/mol
Exact Mass399.18
IUPAC Name4-[4-(furan-3-yl)-1H-benzimidazol-2-yl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine
SMILESNC1(c2nc3c(-c4ccoc4)cccc3[nH]2)CCN(c2ncnc3[nH]ccc23)CC1
InChIInChI=1S/C22H21N7O/c23-22(6-9-29(10-7-22)20-16-4-8-24-19(16)25-13-26-20)21-27-17-3-1-2-15(18(17)28-21)14-5-11-30-12-14/h1-5,8,11-13H,6-7,9-10,23H2,(H,27,28)(H,24,25,26)
InChIKeyVRTSUSNYFBXLAR-UHFFFAOYSA-N
XLogP3.55
TPSA112.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.46
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(furan-3-yl)-1H-benzimidazol-2-yl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine?
The IUPAC name of 4-[4-(furan-3-yl)-1H-benzimidazol-2-yl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine (CID 59279382) is 4-[4-(furan-3-yl)-1H-benzimidazol-2-yl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine.
What is the SMILES notation for 4-[4-(furan-3-yl)-1H-benzimidazol-2-yl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine?
The canonical SMILES for 4-[4-(furan-3-yl)-1H-benzimidazol-2-yl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine is NC1(c2nc3c(-c4ccoc4)cccc3[nH]2)CCN(c2ncnc3[nH]ccc23)CC1.
What is the InChIKey of 4-[4-(furan-3-yl)-1H-benzimidazol-2-yl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine?
The InChIKey is VRTSUSNYFBXLAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N7O/c23-22(6-9-29(10-7-22)20-16-4-8-24-19(16)25-13-26-20)21-27-17-3-1-2-15(18(17)28-21)14-5-11-30-12-14/h1-5,8,11-13H,6-7,9-10,23H2,(H,27,28)(H,24,25,26).
What are the key properties of 4-[4-(furan-3-yl)-1H-benzimidazol-2-yl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine?
4-[4-(furan-3-yl)-1H-benzimidazol-2-yl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine has a molecular weight of 399.46 g/mol, XLogP of 3.55, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(furan-3-yl)-1H-benzimidazol-2-yl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine is sourced from PubChem (CID 59279382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).