3-[2-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-ylpurin-9-yl]propanoyl]-N-methylpiperidine-4-carboxamide

C23H30N10O3 — CID 151338321

IUPAC3-[2-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-ylpurin-9-yl]propanoyl]-N-methylpiperidine-4-carboxamide
SMILESCNC(=O)C1CCNCC1C(=O)C(C)n1cnc2c(N3CCOCC3)nc(-c3cnc(N)nc3)nc21
InChIInChI=1S/C23H30N10O3/c1-13(18(34)16-11-26-4-3-15(16)22(35)25-2)33-12-29-17-20(32-5-7-36-8-6-32)30-19(31-21(17)33)14-9-27-23(24)28-10-14/h9-10,12-13,15-16,26H,3-8,11H2,1-2H3,(H,25,35)(H2,24,27,28)
InChIKeyOJXQQSGPFJPLCE-UHFFFAOYSA-N
MW494.56 g/mol
LogP-0.20
Rot. Bonds6

About 3-[2-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-ylpurin-9-yl]propanoyl]-N-methylpiperidine-4-carboxamide

3-[2-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-ylpurin-9-yl]propanoyl]-N-methylpiperidine-4-carboxamide (PubChem CID 151338321) has the molecular formula C23H30N10O3 and a molecular weight of 494.56 g/mol. Its IUPAC name is 3-[2-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-ylpurin-9-yl]propanoyl]-N-methylpiperidine-4-carboxamide.

Molecular Properties

Compound Name3-[2-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-ylpurin-9-yl]propanoyl]-N-methylpiperidine-4-carboxamide
PubChem CID151338321
Molecular FormulaC23H30N10O3
Molecular Weight494.56 g/mol
Exact Mass494.25
IUPAC Name3-[2-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-ylpurin-9-yl]propanoyl]-N-methylpiperidine-4-carboxamide
SMILESCNC(=O)C1CCNCC1C(=O)C(C)n1cnc2c(N3CCOCC3)nc(-c3cnc(N)nc3)nc21
InChIInChI=1S/C23H30N10O3/c1-13(18(34)16-11-26-4-3-15(16)22(35)25-2)33-12-29-17-20(32-5-7-36-8-6-32)30-19(31-21(17)33)14-9-27-23(24)28-10-14/h9-10,12-13,15-16,26H,3-8,11H2,1-2H3,(H,25,35)(H2,24,27,28)
InChIKeyOJXQQSGPFJPLCE-UHFFFAOYSA-N
XLogP-0.20
TPSA166.07 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.56
LogP ≤ 5-0.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-ylpurin-9-yl]propanoyl]-N-methylpiperidine-4-carboxamide?
The IUPAC name of 3-[2-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-ylpurin-9-yl]propanoyl]-N-methylpiperidine-4-carboxamide (CID 151338321) is 3-[2-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-ylpurin-9-yl]propanoyl]-N-methylpiperidine-4-carboxamide.
What is the SMILES notation for 3-[2-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-ylpurin-9-yl]propanoyl]-N-methylpiperidine-4-carboxamide?
The canonical SMILES for 3-[2-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-ylpurin-9-yl]propanoyl]-N-methylpiperidine-4-carboxamide is CNC(=O)C1CCNCC1C(=O)C(C)n1cnc2c(N3CCOCC3)nc(-c3cnc(N)nc3)nc21.
What is the InChIKey of 3-[2-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-ylpurin-9-yl]propanoyl]-N-methylpiperidine-4-carboxamide?
The InChIKey is OJXQQSGPFJPLCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N10O3/c1-13(18(34)16-11-26-4-3-15(16)22(35)25-2)33-12-29-17-20(32-5-7-36-8-6-32)30-19(31-21(17)33)14-9-27-23(24)28-10-14/h9-10,12-13,15-16,26H,3-8,11H2,1-2H3,(H,25,35)(H2,24,27,28).
What are the key properties of 3-[2-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-ylpurin-9-yl]propanoyl]-N-methylpiperidine-4-carboxamide?
3-[2-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-ylpurin-9-yl]propanoyl]-N-methylpiperidine-4-carboxamide has a molecular weight of 494.56 g/mol, XLogP of -0.20, 6 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-ylpurin-9-yl]propanoyl]-N-methylpiperidine-4-carboxamide is sourced from PubChem (CID 151338321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).