1-[4-[2-(2-aminopyrimidin-5-yl)-6-[(3S)-3-methylmorpholin-4-yl]-9-(2-methylpropyl)purin-8-yl]piperazin-1-yl]ethanone;tert-butyl N-[5-[8-chloro-6-[(3S)-3-methylmorpholin-4-yl]-9-(2-methylpropyl)purin-2-yl]pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C52H73ClN18O7 — CID 159540269

About 1-[4-[2-(2-aminopyrimidin-5-yl)-6-[(3S)-3-methylmorpholin-4-yl]-9-(2-methylpropyl)purin-8-yl]piperazin-1-yl]ethanone;tert-butyl N-[5-[8-chloro-6-[(3S)-3-methylmorpholin-4-yl]-9-(2-methylpropyl)purin-2-yl]pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

1-[4-[2-(2-aminopyrimidin-5-yl)-6-[(3S)-3-methylmorpholin-4-yl]-9-(2-methylpropyl)purin-8-yl]piperazin-1-yl]ethanone;tert-butyl N-[5-[8-chloro-6-[(3S)-3-methylmorpholin-4-yl]-9-(2-methylpropyl)purin-2-yl]pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 159540269) has the molecular formula C52H73ClN18O7 and a molecular weight of 1097.73 g/mol. Its IUPAC name is 1-[4-[2-(2-aminopyrimidin-5-yl)-6-[(3S)-3-methylmorpholin-4-yl]-9-(2-methylpropyl)purin-8-yl]piperazin-1-yl]ethanone;tert-butyl N-[5-[8-chloro-6-[(3S)-3-methylmorpholin-4-yl]-9-(2-methylpropyl)purin-2-yl]pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

• Compound Name: 1-[4-[2-(2-aminopyrimidin-5-yl)-6-[(3S)-3-methylmorpholin-4-yl]-9-(2-methylpropyl)purin-8-yl]piperazin-1-yl]ethanone;tert-butyl N-[5-[8-chloro-6-[(3S)-3-methylmorpholin-4-yl]-9-(2-methylpropyl)purin-2-yl]pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
• PubChem CID: 159540269
• Molecular Formula: C52H73ClN18O7
• Molecular Weight: 1097.73 g/mol
• Exact Mass: 1096.56
• IUPAC Name: 1-[4-[2-(2-aminopyrimidin-5-yl)-6-[(3S)-3-methylmorpholin-4-yl]-9-(2-methylpropyl)purin-8-yl]piperazin-1-yl]ethanone;tert-butyl N-[5-[8-chloro-6-[(3S)-3-methylmorpholin-4-yl]-9-(2-methylpropyl)purin-2-yl]pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
• SMILES: CC(=O)N1CCN(c2nc3c(N4CCOC[C@@H]4C)nc(-c4cnc(N)nc4)nc3n2CC(C)C)CC1.CC(C)Cn1c(Cl)nc2c(N3CCOC[C@@H]3C)nc(-c3cnc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc3)nc21
• InChI: InChI=1S/C28H39ClN8O5.C24H34N10O2/c1-16(2)14-36-22-19(32-23(36)29)21(35-10-11-40-15-17(35)3)33-20(34-22)18-12-30-24(31-13-18)37(25(38)41-27(4,5)6)26(39)42-28(7,8)9;1-15(2)13-34-22-19(28-24(34)32-7-5-31(6-8-32)17(4)35)21(33-9-10-36-14-16(33)3)29-20(30-22)18-11-26-23(25)27-12-18/h12-13,16-17H,10-11,14-15H2,1-9H3;11-12,15-16H,5-10,13-14H2,1-4H3,(H2,25,26,27)/t17-;16-/m00/s1
• InChIKey: MECOJCYFQMEOAZ-KLTJRSTASA-N
• XLogP: 6.91
• TPSA: 269.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 23
• Rotatable Bonds: 10
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1097.73
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	23

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(2-aminopyrimidin-5-yl)-6-[(3S)-3-methylmorpholin-4-yl]-9-(2-methylpropyl)purin-8-yl]piperazin-1-yl]ethanone;tert-butyl N-[5-[8-chloro-6-[(3S)-3-methylmorpholin-4-yl]-9-(2-methylpropyl)purin-2-yl]pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The IUPAC name of 1-[4-[2-(2-aminopyrimidin-5-yl)-6-[(3S)-3-methylmorpholin-4-yl]-9-(2-methylpropyl)purin-8-yl]piperazin-1-yl]ethanone;tert-butyl N-[5-[8-chloro-6-[(3S)-3-methylmorpholin-4-yl]-9-(2-methylpropyl)purin-2-yl]pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 159540269) is 1-[4-[2-(2-aminopyrimidin-5-yl)-6-[(3S)-3-methylmorpholin-4-yl]-9-(2-methylpropyl)purin-8-yl]piperazin-1-yl]ethanone;tert-butyl N-[5-[8-chloro-6-[(3S)-3-methylmorpholin-4-yl]-9-(2-methylpropyl)purin-2-yl]pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

What is the SMILES notation for 1-[4-[2-(2-aminopyrimidin-5-yl)-6-[(3S)-3-methylmorpholin-4-yl]-9-(2-methylpropyl)purin-8-yl]piperazin-1-yl]ethanone;tert-butyl N-[5-[8-chloro-6-[(3S)-3-methylmorpholin-4-yl]-9-(2-methylpropyl)purin-2-yl]pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The canonical SMILES for 1-[4-[2-(2-aminopyrimidin-5-yl)-6-[(3S)-3-methylmorpholin-4-yl]-9-(2-methylpropyl)purin-8-yl]piperazin-1-yl]ethanone;tert-butyl N-[5-[8-chloro-6-[(3S)-3-methylmorpholin-4-yl]-9-(2-methylpropyl)purin-2-yl]pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is CC(=O)N1CCN(c2nc3c(N4CCOC[C@@H]4C)nc(-c4cnc(N)nc4)nc3n2CC(C)C)CC1.CC(C)Cn1c(Cl)nc2c(N3CCOC[C@@H]3C)nc(-c3cnc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc3)nc21.

What is the InChIKey of 1-[4-[2-(2-aminopyrimidin-5-yl)-6-[(3S)-3-methylmorpholin-4-yl]-9-(2-methylpropyl)purin-8-yl]piperazin-1-yl]ethanone;tert-butyl N-[5-[8-chloro-6-[(3S)-3-methylmorpholin-4-yl]-9-(2-methylpropyl)purin-2-yl]pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The InChIKey is MECOJCYFQMEOAZ-KLTJRSTASA-N. The full InChI is InChI=1S/C28H39ClN8O5.C24H34N10O2/c1-16(2)14-36-22-19(32-23(36)29)21(35-10-11-40-15-17(35)3)33-20(34-22)18-12-30-24(31-13-18)37(25(38)41-27(4,5)6)26(39)42-28(7,8)9;1-15(2)13-34-22-19(28-24(34)32-7-5-31(6-8-32)17(4)35)21(33-9-10-36-14-16(33)3)29-20(30-22)18-11-26-23(25)27-12-18/h12-13,16-17H,10-11,14-15H2,1-9H3;11-12,15-16H,5-10,13-14H2,1-4H3,(H2,25,26,27)/t17-;16-/m00/s1.

What are the key properties of 1-[4-[2-(2-aminopyrimidin-5-yl)-6-[(3S)-3-methylmorpholin-4-yl]-9-(2-methylpropyl)purin-8-yl]piperazin-1-yl]ethanone;tert-butyl N-[5-[8-chloro-6-[(3S)-3-methylmorpholin-4-yl]-9-(2-methylpropyl)purin-2-yl]pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

1-[4-[2-(2-aminopyrimidin-5-yl)-6-[(3S)-3-methylmorpholin-4-yl]-9-(2-methylpropyl)purin-8-yl]piperazin-1-yl]ethanone;tert-butyl N-[5-[8-chloro-6-[(3S)-3-methylmorpholin-4-yl]-9-(2-methylpropyl)purin-2-yl]pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 1097.73 g/mol, XLogP of 6.91, 10 rotatable bonds, 1 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-(2-aminopyrimidin-5-yl)-6-[(3S)-3-methylmorpholin-4-yl]-9-(2-methylpropyl)purin-8-yl]piperazin-1-yl]ethanone;tert-butyl N-[5-[8-chloro-6-[(3S)-3-methylmorpholin-4-yl]-9-(2-methylpropyl)purin-2-yl]pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 159540269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).