(3S)-1-[(2R)-4-[2-(2-aminopyrimidin-5-yl)-9-(2-methylpropyl)-6-morpholin-4-ylpurin-8-yl]-2-methylpiperazin-1-yl]-3-hydroxybutan-1-one

C26H38N10O3 — CID 59333654

IUPAC(3S)-1-[(2R)-4-[2-(2-aminopyrimidin-5-yl)-9-(2-methylpropyl)-6-morpholin-4-ylpurin-8-yl]-2-methylpiperazin-1-yl]-3-hydroxybutan-1-one
SMILESCC(C)Cn1c(N2CCN(C(=O)C[C@H](C)O)[C@H](C)C2)nc2c(N3CCOCC3)nc(-c3cnc(N)nc3)nc21
InChIInChI=1S/C26H38N10O3/c1-16(2)14-36-24-21(30-26(36)34-5-6-35(17(3)15-34)20(38)11-18(4)37)23(33-7-9-39-10-8-33)31-22(32-24)19-12-28-25(27)29-13-19/h12-13,16-18,37H,5-11,14-15H2,1-4H3,(H2,27,28,29)/t17-,18+/m1/s1
InChIKeyVAZVAXUTASZZLL-MSOLQXFVSA-N
MW538.66 g/mol
LogP1.17
Rot. Bonds7

About (3S)-1-[(2R)-4-[2-(2-aminopyrimidin-5-yl)-9-(2-methylpropyl)-6-morpholin-4-ylpurin-8-yl]-2-methylpiperazin-1-yl]-3-hydroxybutan-1-one

(3S)-1-[(2R)-4-[2-(2-aminopyrimidin-5-yl)-9-(2-methylpropyl)-6-morpholin-4-ylpurin-8-yl]-2-methylpiperazin-1-yl]-3-hydroxybutan-1-one (PubChem CID 59333654) has the molecular formula C26H38N10O3 and a molecular weight of 538.66 g/mol. Its IUPAC name is (3S)-1-[(2R)-4-[2-(2-aminopyrimidin-5-yl)-9-(2-methylpropyl)-6-morpholin-4-ylpurin-8-yl]-2-methylpiperazin-1-yl]-3-hydroxybutan-1-one.

Molecular Properties

Compound Name(3S)-1-[(2R)-4-[2-(2-aminopyrimidin-5-yl)-9-(2-methylpropyl)-6-morpholin-4-ylpurin-8-yl]-2-methylpiperazin-1-yl]-3-hydroxybutan-1-one
PubChem CID59333654
Molecular FormulaC26H38N10O3
Molecular Weight538.66 g/mol
Exact Mass538.31
IUPAC Name(3S)-1-[(2R)-4-[2-(2-aminopyrimidin-5-yl)-9-(2-methylpropyl)-6-morpholin-4-ylpurin-8-yl]-2-methylpiperazin-1-yl]-3-hydroxybutan-1-one
SMILESCC(C)Cn1c(N2CCN(C(=O)C[C@H](C)O)[C@H](C)C2)nc2c(N3CCOCC3)nc(-c3cnc(N)nc3)nc21
InChIInChI=1S/C26H38N10O3/c1-16(2)14-36-24-21(30-26(36)34-5-6-35(17(3)15-34)20(38)11-18(4)37)23(33-7-9-39-10-8-33)31-22(32-24)19-12-28-25(27)29-13-19/h12-13,16-18,37H,5-11,14-15H2,1-4H3,(H2,27,28,29)/t17-,18+/m1/s1
InChIKeyVAZVAXUTASZZLL-MSOLQXFVSA-N
XLogP1.17
TPSA151.65 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.66
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze (3S)-1-[(2R)-4-[2-(2-aminopyrimidin-5-yl)-9-(2-methylpropyl)-6-morpholin-4-ylpurin-8-yl]-2-methylpiperazin-1-yl]-3-hydroxybutan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(2R)-4-[2-(2-aminopyrimidin-5-yl)-9-(2-methylpropyl)-6-morpholin-4-ylpurin-8-yl]-2-methylpiperazin-1-yl]-3-hydroxybutan-1-one?
The IUPAC name of (3S)-1-[(2R)-4-[2-(2-aminopyrimidin-5-yl)-9-(2-methylpropyl)-6-morpholin-4-ylpurin-8-yl]-2-methylpiperazin-1-yl]-3-hydroxybutan-1-one (CID 59333654) is (3S)-1-[(2R)-4-[2-(2-aminopyrimidin-5-yl)-9-(2-methylpropyl)-6-morpholin-4-ylpurin-8-yl]-2-methylpiperazin-1-yl]-3-hydroxybutan-1-one.
What is the SMILES notation for (3S)-1-[(2R)-4-[2-(2-aminopyrimidin-5-yl)-9-(2-methylpropyl)-6-morpholin-4-ylpurin-8-yl]-2-methylpiperazin-1-yl]-3-hydroxybutan-1-one?
The canonical SMILES for (3S)-1-[(2R)-4-[2-(2-aminopyrimidin-5-yl)-9-(2-methylpropyl)-6-morpholin-4-ylpurin-8-yl]-2-methylpiperazin-1-yl]-3-hydroxybutan-1-one is CC(C)Cn1c(N2CCN(C(=O)C[C@H](C)O)[C@H](C)C2)nc2c(N3CCOCC3)nc(-c3cnc(N)nc3)nc21.
What is the InChIKey of (3S)-1-[(2R)-4-[2-(2-aminopyrimidin-5-yl)-9-(2-methylpropyl)-6-morpholin-4-ylpurin-8-yl]-2-methylpiperazin-1-yl]-3-hydroxybutan-1-one?
The InChIKey is VAZVAXUTASZZLL-MSOLQXFVSA-N. The full InChI is InChI=1S/C26H38N10O3/c1-16(2)14-36-24-21(30-26(36)34-5-6-35(17(3)15-34)20(38)11-18(4)37)23(33-7-9-39-10-8-33)31-22(32-24)19-12-28-25(27)29-13-19/h12-13,16-18,37H,5-11,14-15H2,1-4H3,(H2,27,28,29)/t17-,18+/m1/s1.
What are the key properties of (3S)-1-[(2R)-4-[2-(2-aminopyrimidin-5-yl)-9-(2-methylpropyl)-6-morpholin-4-ylpurin-8-yl]-2-methylpiperazin-1-yl]-3-hydroxybutan-1-one?
(3S)-1-[(2R)-4-[2-(2-aminopyrimidin-5-yl)-9-(2-methylpropyl)-6-morpholin-4-ylpurin-8-yl]-2-methylpiperazin-1-yl]-3-hydroxybutan-1-one has a molecular weight of 538.66 g/mol, XLogP of 1.17, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(2R)-4-[2-(2-aminopyrimidin-5-yl)-9-(2-methylpropyl)-6-morpholin-4-ylpurin-8-yl]-2-methylpiperazin-1-yl]-3-hydroxybutan-1-one is sourced from PubChem (CID 59333654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).