3-[4-amino-5-(furan-2-ylmethyl)pyrimidin-2-yl]imino-1-(piperidin-1-ylmethyl)indol-2-one

C23H24N6O2 — CID 166451291

IUPAC3-[4-amino-5-(furan-2-ylmethyl)pyrimidin-2-yl]imino-1-(piperidin-1-ylmethyl)indol-2-one
SMILESNc1nc(N=C2C(=O)N(CN3CCCCC3)c3ccccc32)ncc1Cc1ccco1
InChIInChI=1S/C23H24N6O2/c24-21-16(13-17-7-6-12-31-17)14-25-23(27-21)26-20-18-8-2-3-9-19(18)29(22(20)30)15-28-10-4-1-5-11-28/h2-3,6-9,12,14H,1,4-5,10-11,13,15H2,(H2,24,25,27)
InChIKeyYPGJKUYGQCIJNH-UHFFFAOYSA-N
MW416.49 g/mol
LogP3.15
Rot. Bonds5

About 3-[4-amino-5-(furan-2-ylmethyl)pyrimidin-2-yl]imino-1-(piperidin-1-ylmethyl)indol-2-one

3-[4-amino-5-(furan-2-ylmethyl)pyrimidin-2-yl]imino-1-(piperidin-1-ylmethyl)indol-2-one (PubChem CID 166451291) has the molecular formula C23H24N6O2 and a molecular weight of 416.49 g/mol. Its IUPAC name is 3-[4-amino-5-(furan-2-ylmethyl)pyrimidin-2-yl]imino-1-(piperidin-1-ylmethyl)indol-2-one.

Molecular Properties

Compound Name3-[4-amino-5-(furan-2-ylmethyl)pyrimidin-2-yl]imino-1-(piperidin-1-ylmethyl)indol-2-one
PubChem CID166451291
Molecular FormulaC23H24N6O2
Molecular Weight416.49 g/mol
Exact Mass416.20
IUPAC Name3-[4-amino-5-(furan-2-ylmethyl)pyrimidin-2-yl]imino-1-(piperidin-1-ylmethyl)indol-2-one
SMILESNc1nc(N=C2C(=O)N(CN3CCCCC3)c3ccccc32)ncc1Cc1ccco1
InChIInChI=1S/C23H24N6O2/c24-21-16(13-17-7-6-12-31-17)14-25-23(27-21)26-20-18-8-2-3-9-19(18)29(22(20)30)15-28-10-4-1-5-11-28/h2-3,6-9,12,14H,1,4-5,10-11,13,15H2,(H2,24,25,27)
InChIKeyYPGJKUYGQCIJNH-UHFFFAOYSA-N
XLogP3.15
TPSA100.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.49
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-5-(furan-2-ylmethyl)pyrimidin-2-yl]imino-1-(piperidin-1-ylmethyl)indol-2-one?
The IUPAC name of 3-[4-amino-5-(furan-2-ylmethyl)pyrimidin-2-yl]imino-1-(piperidin-1-ylmethyl)indol-2-one (CID 166451291) is 3-[4-amino-5-(furan-2-ylmethyl)pyrimidin-2-yl]imino-1-(piperidin-1-ylmethyl)indol-2-one.
What is the SMILES notation for 3-[4-amino-5-(furan-2-ylmethyl)pyrimidin-2-yl]imino-1-(piperidin-1-ylmethyl)indol-2-one?
The canonical SMILES for 3-[4-amino-5-(furan-2-ylmethyl)pyrimidin-2-yl]imino-1-(piperidin-1-ylmethyl)indol-2-one is Nc1nc(N=C2C(=O)N(CN3CCCCC3)c3ccccc32)ncc1Cc1ccco1.
What is the InChIKey of 3-[4-amino-5-(furan-2-ylmethyl)pyrimidin-2-yl]imino-1-(piperidin-1-ylmethyl)indol-2-one?
The InChIKey is YPGJKUYGQCIJNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6O2/c24-21-16(13-17-7-6-12-31-17)14-25-23(27-21)26-20-18-8-2-3-9-19(18)29(22(20)30)15-28-10-4-1-5-11-28/h2-3,6-9,12,14H,1,4-5,10-11,13,15H2,(H2,24,25,27).
What are the key properties of 3-[4-amino-5-(furan-2-ylmethyl)pyrimidin-2-yl]imino-1-(piperidin-1-ylmethyl)indol-2-one?
3-[4-amino-5-(furan-2-ylmethyl)pyrimidin-2-yl]imino-1-(piperidin-1-ylmethyl)indol-2-one has a molecular weight of 416.49 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-amino-5-(furan-2-ylmethyl)pyrimidin-2-yl]imino-1-(piperidin-1-ylmethyl)indol-2-one is sourced from PubChem (CID 166451291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).