(2S)-1-[(2R)-4-[2-(2-aminopyrimidin-5-yl)-9-(cyclopropylmethyl)-6-morpholin-4-ylpurin-8-yl]-2-methylpiperazin-1-yl]-2-hydroxypropan-1-one;(2S)-4-[2-(2-aminopyrimidin-5-yl)-9-(2-methylpropyl)-6-morpholin-4-ylpurin-8-yl]-2-methylpiperazine-1-carbaldehyde;(2R)-4-[2-(2-aminopyrimidin-5-yl)-9-(2-methylpropyl)-6-morpholin-4-ylpurin-8-yl]-2-methylpiperazine-1-carbaldehyde;1-[(2S)-4-[2-(2-aminopyrimidin-5-yl)-9-(2-methylpropyl)-6-morpholin-4-ylpurin-8-yl]-2-methylpiperazin-1-yl]ethanone

C95H132N40O9 — CID 158182945

About (2S)-1-[(2R)-4-[2-(2-aminopyrimidin-5-yl)-9-(cyclopropylmethyl)-6-morpholin-4-ylpurin-8-yl]-2-methylpiperazin-1-yl]-2-hydroxypropan-1-one;(2S)-4-[2-(2-aminopyrimidin-5-yl)-9-(2-methylpropyl)-6-morpholin-4-ylpurin-8-yl]-2-methylpiperazine-1-carbaldehyde;(2R)-4-[2-(2-aminopyrimidin-5-yl)-9-(2-methylpropyl)-6-morpholin-4-ylpurin-8-yl]-2-methylpiperazine-1-carbaldehyde;1-[(2S)-4-[2-(2-aminopyrimidin-5-yl)-9-(2-methylpropyl)-6-morpholin-4-ylpurin-8-yl]-2-methylpiperazin-1-yl]ethanone

(2S)-1-[(2R)-4-[2-(2-aminopyrimidin-5-yl)-9-(cyclopropylmethyl)-6-morpholin-4-ylpurin-8-yl]-2-methylpiperazin-1-yl]-2-hydroxypropan-1-one;(2S)-4-[2-(2-aminopyrimidin-5-yl)-9-(2-methylpropyl)-6-morpholin-4-ylpurin-8-yl]-2-methylpiperazine-1-carbaldehyde;(2R)-4-[2-(2-aminopyrimidin-5-yl)-9-(2-methylpropyl)-6-morpholin-4-ylpurin-8-yl]-2-methylpiperazine-1-carbaldehyde;1-[(2S)-4-[2-(2-aminopyrimidin-5-yl)-9-(2-methylpropyl)-6-morpholin-4-ylpurin-8-yl]-2-methylpiperazin-1-yl]ethanone (PubChem CID 158182945) has the molecular formula C95H132N40O9 and a molecular weight of 1978.37 g/mol. Its IUPAC name is (2S)-1-[(2R)-4-[2-(2-aminopyrimidin-5-yl)-9-(cyclopropylmethyl)-6-morpholin-4-ylpurin-8-yl]-2-methylpiperazin-1-yl]-2-hydroxypropan-1-one;(2S)-4-[2-(2-aminopyrimidin-5-yl)-9-(2-methylpropyl)-6-morpholin-4-ylpurin-8-yl]-2-methylpiperazine-1-carbaldehyde;(2R)-4-[2-(2-aminopyrimidin-5-yl)-9-(2-methylpropyl)-6-morpholin-4-ylpurin-8-yl]-2-methylpiperazine-1-carbaldehyde;1-[(2S)-4-[2-(2-aminopyrimidin-5-yl)-9-(2-methylpropyl)-6-morpholin-4-ylpurin-8-yl]-2-methylpiperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: (2S)-1-[(2R)-4-[2-(2-aminopyrimidin-5-yl)-9-(cyclopropylmethyl)-6-morpholin-4-ylpurin-8-yl]-2-methylpiperazin-1-yl]-2-hydroxypropan-1-one;(2S)-4-[2-(2-aminopyrimidin-5-yl)-9-(2-methylpropyl)-6-morpholin-4-ylpurin-8-yl]-2-methylpiperazine-1-carbaldehyde;(2R)-4-[2-(2-aminopyrimidin-5-yl)-9-(2-methylpropyl)-6-morpholin-4-ylpurin-8-yl]-2-methylpiperazine-1-carbaldehyde;1-[(2S)-4-[2-(2-aminopyrimidin-5-yl)-9-(2-methylpropyl)-6-morpholin-4-ylpurin-8-yl]-2-methylpiperazin-1-yl]ethanone
• PubChem CID: 158182945
• Molecular Formula: C95H132N40O9
• Molecular Weight: 1978.37 g/mol
• Exact Mass: 1977.11
• IUPAC Name: (2S)-1-[(2R)-4-[2-(2-aminopyrimidin-5-yl)-9-(cyclopropylmethyl)-6-morpholin-4-ylpurin-8-yl]-2-methylpiperazin-1-yl]-2-hydroxypropan-1-one;(2S)-4-[2-(2-aminopyrimidin-5-yl)-9-(2-methylpropyl)-6-morpholin-4-ylpurin-8-yl]-2-methylpiperazine-1-carbaldehyde;(2R)-4-[2-(2-aminopyrimidin-5-yl)-9-(2-methylpropyl)-6-morpholin-4-ylpurin-8-yl]-2-methylpiperazine-1-carbaldehyde;1-[(2S)-4-[2-(2-aminopyrimidin-5-yl)-9-(2-methylpropyl)-6-morpholin-4-ylpurin-8-yl]-2-methylpiperazin-1-yl]ethanone
• SMILES: CC(=O)N1CCN(c2nc3c(N4CCOCC4)nc(-c4cnc(N)nc4)nc3n2CC(C)C)C[C@@H]1C.CC(C)Cn1c(N2CCN(C=O)[C@@H](C)C2)nc2c(N3CCOCC3)nc(-c3cnc(N)nc3)nc21.CC(C)Cn1c(N2CCN(C=O)[C@H](C)C2)nc2c(N3CCOCC3)nc(-c3cnc(N)nc3)nc21.C[C@H](O)C(=O)N1CCN(c2nc3c(N4CCOCC4)nc(-c4cnc(N)nc4)nc3n2CC2CC2)C[C@H]1C
• InChI: InChI=1S/C25H34N10O3.C24H34N10O2.2C23H32N10O2/c1-15-13-33(5-6-34(15)23(37)16(2)36)25-29-19-21(32-7-9-38-10-8-32)30-20(18-11-27-24(26)28-12-18)31-22(19)35(25)14-17-3-4-17;1-15(2)13-34-22-19(28-24(34)32-5-6-33(17(4)35)16(3)14-32)21(31-7-9-36-10-8-31)29-20(30-22)18-11-26-23(25)27-12-18;2*1-15(2)12-33-21-18(27-23(33)31-4-5-32(14-34)16(3)13-31)20(30-6-8-35-9-7-30)28-19(29-21)17-10-25-22(24)26-11-17/h11-12,15-17,36H,3-10,13-14H2,1-2H3,(H2,26,27,28);11-12,15-16H,5-10,13-14H2,1-4H3,(H2,25,26,27);2*10-11,14-16H,4-9,12-13H2,1-3H3,(H2,24,25,26)/t15-,16+;3*16-/m1010/s1
• InChIKey: FYUXGTLMUKCVNB-BXXPOCSGSA-N
• XLogP: 4.00
• TPSA: 545.91 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 45
• Rotatable Bonds: 23
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1978.37
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	45

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2R)-4-[2-(2-aminopyrimidin-5-yl)-9-(cyclopropylmethyl)-6-morpholin-4-ylpurin-8-yl]-2-methylpiperazin-1-yl]-2-hydroxypropan-1-one;(2S)-4-[2-(2-aminopyrimidin-5-yl)-9-(2-methylpropyl)-6-morpholin-4-ylpurin-8-yl]-2-methylpiperazine-1-carbaldehyde;(2R)-4-[2-(2-aminopyrimidin-5-yl)-9-(2-methylpropyl)-6-morpholin-4-ylpurin-8-yl]-2-methylpiperazine-1-carbaldehyde;1-[(2S)-4-[2-(2-aminopyrimidin-5-yl)-9-(2-methylpropyl)-6-morpholin-4-ylpurin-8-yl]-2-methylpiperazin-1-yl]ethanone?

The IUPAC name of (2S)-1-[(2R)-4-[2-(2-aminopyrimidin-5-yl)-9-(cyclopropylmethyl)-6-morpholin-4-ylpurin-8-yl]-2-methylpiperazin-1-yl]-2-hydroxypropan-1-one;(2S)-4-[2-(2-aminopyrimidin-5-yl)-9-(2-methylpropyl)-6-morpholin-4-ylpurin-8-yl]-2-methylpiperazine-1-carbaldehyde;(2R)-4-[2-(2-aminopyrimidin-5-yl)-9-(2-methylpropyl)-6-morpholin-4-ylpurin-8-yl]-2-methylpiperazine-1-carbaldehyde;1-[(2S)-4-[2-(2-aminopyrimidin-5-yl)-9-(2-methylpropyl)-6-morpholin-4-ylpurin-8-yl]-2-methylpiperazin-1-yl]ethanone (CID 158182945) is (2S)-1-[(2R)-4-[2-(2-aminopyrimidin-5-yl)-9-(cyclopropylmethyl)-6-morpholin-4-ylpurin-8-yl]-2-methylpiperazin-1-yl]-2-hydroxypropan-1-one;(2S)-4-[2-(2-aminopyrimidin-5-yl)-9-(2-methylpropyl)-6-morpholin-4-ylpurin-8-yl]-2-methylpiperazine-1-carbaldehyde;(2R)-4-[2-(2-aminopyrimidin-5-yl)-9-(2-methylpropyl)-6-morpholin-4-ylpurin-8-yl]-2-methylpiperazine-1-carbaldehyde;1-[(2S)-4-[2-(2-aminopyrimidin-5-yl)-9-(2-methylpropyl)-6-morpholin-4-ylpurin-8-yl]-2-methylpiperazin-1-yl]ethanone.

What is the SMILES notation for (2S)-1-[(2R)-4-[2-(2-aminopyrimidin-5-yl)-9-(cyclopropylmethyl)-6-morpholin-4-ylpurin-8-yl]-2-methylpiperazin-1-yl]-2-hydroxypropan-1-one;(2S)-4-[2-(2-aminopyrimidin-5-yl)-9-(2-methylpropyl)-6-morpholin-4-ylpurin-8-yl]-2-methylpiperazine-1-carbaldehyde;(2R)-4-[2-(2-aminopyrimidin-5-yl)-9-(2-methylpropyl)-6-morpholin-4-ylpurin-8-yl]-2-methylpiperazine-1-carbaldehyde;1-[(2S)-4-[2-(2-aminopyrimidin-5-yl)-9-(2-methylpropyl)-6-morpholin-4-ylpurin-8-yl]-2-methylpiperazin-1-yl]ethanone?

The canonical SMILES for (2S)-1-[(2R)-4-[2-(2-aminopyrimidin-5-yl)-9-(cyclopropylmethyl)-6-morpholin-4-ylpurin-8-yl]-2-methylpiperazin-1-yl]-2-hydroxypropan-1-one;(2S)-4-[2-(2-aminopyrimidin-5-yl)-9-(2-methylpropyl)-6-morpholin-4-ylpurin-8-yl]-2-methylpiperazine-1-carbaldehyde;(2R)-4-[2-(2-aminopyrimidin-5-yl)-9-(2-methylpropyl)-6-morpholin-4-ylpurin-8-yl]-2-methylpiperazine-1-carbaldehyde;1-[(2S)-4-[2-(2-aminopyrimidin-5-yl)-9-(2-methylpropyl)-6-morpholin-4-ylpurin-8-yl]-2-methylpiperazin-1-yl]ethanone is CC(=O)N1CCN(c2nc3c(N4CCOCC4)nc(-c4cnc(N)nc4)nc3n2CC(C)C)C[C@@H]1C.CC(C)Cn1c(N2CCN(C=O)[C@@H](C)C2)nc2c(N3CCOCC3)nc(-c3cnc(N)nc3)nc21.CC(C)Cn1c(N2CCN(C=O)[C@H](C)C2)nc2c(N3CCOCC3)nc(-c3cnc(N)nc3)nc21.C[C@H](O)C(=O)N1CCN(c2nc3c(N4CCOCC4)nc(-c4cnc(N)nc4)nc3n2CC2CC2)C[C@H]1C.

What is the InChIKey of (2S)-1-[(2R)-4-[2-(2-aminopyrimidin-5-yl)-9-(cyclopropylmethyl)-6-morpholin-4-ylpurin-8-yl]-2-methylpiperazin-1-yl]-2-hydroxypropan-1-one;(2S)-4-[2-(2-aminopyrimidin-5-yl)-9-(2-methylpropyl)-6-morpholin-4-ylpurin-8-yl]-2-methylpiperazine-1-carbaldehyde;(2R)-4-[2-(2-aminopyrimidin-5-yl)-9-(2-methylpropyl)-6-morpholin-4-ylpurin-8-yl]-2-methylpiperazine-1-carbaldehyde;1-[(2S)-4-[2-(2-aminopyrimidin-5-yl)-9-(2-methylpropyl)-6-morpholin-4-ylpurin-8-yl]-2-methylpiperazin-1-yl]ethanone?

The InChIKey is FYUXGTLMUKCVNB-BXXPOCSGSA-N. The full InChI is InChI=1S/C25H34N10O3.C24H34N10O2.2C23H32N10O2/c1-15-13-33(5-6-34(15)23(37)16(2)36)25-29-19-21(32-7-9-38-10-8-32)30-20(18-11-27-24(26)28-12-18)31-22(19)35(25)14-17-3-4-17;1-15(2)13-34-22-19(28-24(34)32-5-6-33(17(4)35)16(3)14-32)21(31-7-9-36-10-8-31)29-20(30-22)18-11-26-23(25)27-12-18;2*1-15(2)12-33-21-18(27-23(33)31-4-5-32(14-34)16(3)13-31)20(30-6-8-35-9-7-30)28-19(29-21)17-10-25-22(24)26-11-17/h11-12,15-17,36H,3-10,13-14H2,1-2H3,(H2,26,27,28);11-12,15-16H,5-10,13-14H2,1-4H3,(H2,25,26,27);2*10-11,14-16H,4-9,12-13H2,1-3H3,(H2,24,25,26)/t15-,16+;3*16-/m1010/s1.

What are the key properties of (2S)-1-[(2R)-4-[2-(2-aminopyrimidin-5-yl)-9-(cyclopropylmethyl)-6-morpholin-4-ylpurin-8-yl]-2-methylpiperazin-1-yl]-2-hydroxypropan-1-one;(2S)-4-[2-(2-aminopyrimidin-5-yl)-9-(2-methylpropyl)-6-morpholin-4-ylpurin-8-yl]-2-methylpiperazine-1-carbaldehyde;(2R)-4-[2-(2-aminopyrimidin-5-yl)-9-(2-methylpropyl)-6-morpholin-4-ylpurin-8-yl]-2-methylpiperazine-1-carbaldehyde;1-[(2S)-4-[2-(2-aminopyrimidin-5-yl)-9-(2-methylpropyl)-6-morpholin-4-ylpurin-8-yl]-2-methylpiperazin-1-yl]ethanone?

(2S)-1-[(2R)-4-[2-(2-aminopyrimidin-5-yl)-9-(cyclopropylmethyl)-6-morpholin-4-ylpurin-8-yl]-2-methylpiperazin-1-yl]-2-hydroxypropan-1-one;(2S)-4-[2-(2-aminopyrimidin-5-yl)-9-(2-methylpropyl)-6-morpholin-4-ylpurin-8-yl]-2-methylpiperazine-1-carbaldehyde;(2R)-4-[2-(2-aminopyrimidin-5-yl)-9-(2-methylpropyl)-6-morpholin-4-ylpurin-8-yl]-2-methylpiperazine-1-carbaldehyde;1-[(2S)-4-[2-(2-aminopyrimidin-5-yl)-9-(2-methylpropyl)-6-morpholin-4-ylpurin-8-yl]-2-methylpiperazin-1-yl]ethanone has a molecular weight of 1978.37 g/mol, XLogP of 4.00, 23 rotatable bonds, 5 hydrogen bond donors, and 45 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2R)-4-[2-(2-aminopyrimidin-5-yl)-9-(cyclopropylmethyl)-6-morpholin-4-ylpurin-8-yl]-2-methylpiperazin-1-yl]-2-hydroxypropan-1-one;(2S)-4-[2-(2-aminopyrimidin-5-yl)-9-(2-methylpropyl)-6-morpholin-4-ylpurin-8-yl]-2-methylpiperazine-1-carbaldehyde;(2R)-4-[2-(2-aminopyrimidin-5-yl)-9-(2-methylpropyl)-6-morpholin-4-ylpurin-8-yl]-2-methylpiperazine-1-carbaldehyde;1-[(2S)-4-[2-(2-aminopyrimidin-5-yl)-9-(2-methylpropyl)-6-morpholin-4-ylpurin-8-yl]-2-methylpiperazin-1-yl]ethanone is sourced from PubChem (CID 158182945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).