1-[4-[2-(2-aminopyrimidin-5-yl)-9-(2-methylpropyl)-6-morpholin-4-ylpurin-8-yl]piperazin-1-yl]-2-hydroxyethanone

C23H32N10O3 — CID 45376102

IUPAC1-[4-[2-(2-aminopyrimidin-5-yl)-9-(2-methylpropyl)-6-morpholin-4-ylpurin-8-yl]piperazin-1-yl]-2-hydroxyethanone
SMILESCC(C)Cn1c(N2CCN(C(=O)CO)CC2)nc2c(N3CCOCC3)nc(-c3cnc(N)nc3)nc21
InChIInChI=1S/C23H32N10O3/c1-15(2)13-33-21-18(27-23(33)32-5-3-30(4-6-32)17(35)14-34)20(31-7-9-36-10-8-31)28-19(29-21)16-11-25-22(24)26-12-16/h11-12,15,34H,3-10,13-14H2,1-2H3,(H2,24,25,26)
InChIKeyKHXKAKHXVAAILR-UHFFFAOYSA-N
MW496.58 g/mol
LogP-0.00
Rot. Bonds6

About 1-[4-[2-(2-aminopyrimidin-5-yl)-9-(2-methylpropyl)-6-morpholin-4-ylpurin-8-yl]piperazin-1-yl]-2-hydroxyethanone

1-[4-[2-(2-aminopyrimidin-5-yl)-9-(2-methylpropyl)-6-morpholin-4-ylpurin-8-yl]piperazin-1-yl]-2-hydroxyethanone (PubChem CID 45376102) has the molecular formula C23H32N10O3 and a molecular weight of 496.58 g/mol. Its IUPAC name is 1-[4-[2-(2-aminopyrimidin-5-yl)-9-(2-methylpropyl)-6-morpholin-4-ylpurin-8-yl]piperazin-1-yl]-2-hydroxyethanone.

Molecular Properties

Compound Name1-[4-[2-(2-aminopyrimidin-5-yl)-9-(2-methylpropyl)-6-morpholin-4-ylpurin-8-yl]piperazin-1-yl]-2-hydroxyethanone
PubChem CID45376102
Molecular FormulaC23H32N10O3
Molecular Weight496.58 g/mol
Exact Mass496.27
IUPAC Name1-[4-[2-(2-aminopyrimidin-5-yl)-9-(2-methylpropyl)-6-morpholin-4-ylpurin-8-yl]piperazin-1-yl]-2-hydroxyethanone
SMILESCC(C)Cn1c(N2CCN(C(=O)CO)CC2)nc2c(N3CCOCC3)nc(-c3cnc(N)nc3)nc21
InChIInChI=1S/C23H32N10O3/c1-15(2)13-33-21-18(27-23(33)32-5-3-30(4-6-32)17(35)14-34)20(31-7-9-36-10-8-31)28-19(29-21)16-11-25-22(24)26-12-16/h11-12,15,34H,3-10,13-14H2,1-2H3,(H2,24,25,26)
InChIKeyKHXKAKHXVAAILR-UHFFFAOYSA-N
XLogP-0.00
TPSA151.65 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.58
LogP ≤ 5-0.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(2-aminopyrimidin-5-yl)-9-(2-methylpropyl)-6-morpholin-4-ylpurin-8-yl]piperazin-1-yl]-2-hydroxyethanone?
The IUPAC name of 1-[4-[2-(2-aminopyrimidin-5-yl)-9-(2-methylpropyl)-6-morpholin-4-ylpurin-8-yl]piperazin-1-yl]-2-hydroxyethanone (CID 45376102) is 1-[4-[2-(2-aminopyrimidin-5-yl)-9-(2-methylpropyl)-6-morpholin-4-ylpurin-8-yl]piperazin-1-yl]-2-hydroxyethanone.
What is the SMILES notation for 1-[4-[2-(2-aminopyrimidin-5-yl)-9-(2-methylpropyl)-6-morpholin-4-ylpurin-8-yl]piperazin-1-yl]-2-hydroxyethanone?
The canonical SMILES for 1-[4-[2-(2-aminopyrimidin-5-yl)-9-(2-methylpropyl)-6-morpholin-4-ylpurin-8-yl]piperazin-1-yl]-2-hydroxyethanone is CC(C)Cn1c(N2CCN(C(=O)CO)CC2)nc2c(N3CCOCC3)nc(-c3cnc(N)nc3)nc21.
What is the InChIKey of 1-[4-[2-(2-aminopyrimidin-5-yl)-9-(2-methylpropyl)-6-morpholin-4-ylpurin-8-yl]piperazin-1-yl]-2-hydroxyethanone?
The InChIKey is KHXKAKHXVAAILR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N10O3/c1-15(2)13-33-21-18(27-23(33)32-5-3-30(4-6-32)17(35)14-34)20(31-7-9-36-10-8-31)28-19(29-21)16-11-25-22(24)26-12-16/h11-12,15,34H,3-10,13-14H2,1-2H3,(H2,24,25,26).
What are the key properties of 1-[4-[2-(2-aminopyrimidin-5-yl)-9-(2-methylpropyl)-6-morpholin-4-ylpurin-8-yl]piperazin-1-yl]-2-hydroxyethanone?
1-[4-[2-(2-aminopyrimidin-5-yl)-9-(2-methylpropyl)-6-morpholin-4-ylpurin-8-yl]piperazin-1-yl]-2-hydroxyethanone has a molecular weight of 496.58 g/mol, XLogP of -0.00, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(2-aminopyrimidin-5-yl)-9-(2-methylpropyl)-6-morpholin-4-ylpurin-8-yl]piperazin-1-yl]-2-hydroxyethanone is sourced from PubChem (CID 45376102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).