1-[4-[2-(2-aminopyrimidin-5-yl)-9-(cyclopropylmethyl)-6-morpholin-4-ylpurin-8-yl]piperazin-1-yl]ethanone;5-[8-chloro-9-(cyclopropylmethyl)-6-morpholin-4-ylpurin-2-yl]pyrimidin-2-amine;methane;1-piperazin-1-ylethanone

C47H65ClN20O4 — CID 160986899

About 1-[4-[2-(2-aminopyrimidin-5-yl)-9-(cyclopropylmethyl)-6-morpholin-4-ylpurin-8-yl]piperazin-1-yl]ethanone;5-[8-chloro-9-(cyclopropylmethyl)-6-morpholin-4-ylpurin-2-yl]pyrimidin-2-amine;methane;1-piperazin-1-ylethanone

1-[4-[2-(2-aminopyrimidin-5-yl)-9-(cyclopropylmethyl)-6-morpholin-4-ylpurin-8-yl]piperazin-1-yl]ethanone;5-[8-chloro-9-(cyclopropylmethyl)-6-morpholin-4-ylpurin-2-yl]pyrimidin-2-amine;methane;1-piperazin-1-ylethanone (PubChem CID 160986899) has the molecular formula C47H65ClN20O4 and a molecular weight of 1009.63 g/mol. Its IUPAC name is 1-[4-[2-(2-aminopyrimidin-5-yl)-9-(cyclopropylmethyl)-6-morpholin-4-ylpurin-8-yl]piperazin-1-yl]ethanone;5-[8-chloro-9-(cyclopropylmethyl)-6-morpholin-4-ylpurin-2-yl]pyrimidin-2-amine;methane;1-piperazin-1-ylethanone.

Molecular Properties

• Compound Name: 1-[4-[2-(2-aminopyrimidin-5-yl)-9-(cyclopropylmethyl)-6-morpholin-4-ylpurin-8-yl]piperazin-1-yl]ethanone;5-[8-chloro-9-(cyclopropylmethyl)-6-morpholin-4-ylpurin-2-yl]pyrimidin-2-amine;methane;1-piperazin-1-ylethanone
• PubChem CID: 160986899
• Molecular Formula: C47H65ClN20O4
• Molecular Weight: 1009.63 g/mol
• Exact Mass: 1008.52
• IUPAC Name: 1-[4-[2-(2-aminopyrimidin-5-yl)-9-(cyclopropylmethyl)-6-morpholin-4-ylpurin-8-yl]piperazin-1-yl]ethanone;5-[8-chloro-9-(cyclopropylmethyl)-6-morpholin-4-ylpurin-2-yl]pyrimidin-2-amine;methane;1-piperazin-1-ylethanone
• SMILES: C.CC(=O)N1CCN(c2nc3c(N4CCOCC4)nc(-c4cnc(N)nc4)nc3n2CC2CC2)CC1.CC(=O)N1CCNCC1.Nc1ncc(-c2nc(N3CCOCC3)c3nc(Cl)n(CC4CC4)c3n2)cn1
• InChI: InChI=1S/C23H30N10O2.C17H19ClN8O.C6H12N2O.CH4/c1-15(34)30-4-6-32(7-5-30)23-27-18-20(31-8-10-35-11-9-31)28-19(17-12-25-22(24)26-13-17)29-21(18)33(23)14-16-2-3-16;18-16-22-12-14(25-3-5-27-6-4-25)23-13(11-7-20-17(19)21-8-11)24-15(12)26(16)9-10-1-2-10;1-6(9)8-4-2-7-3-5-8;/h12-13,16H,2-11,14H2,1H3,(H2,24,25,26);7-8,10H,1-6,9H2,(H2,19,20,21);7H,2-5H2,1H3;1H4
• InChIKey: TUCCIVAZGWREBZ-UHFFFAOYSA-N
• XLogP: 2.62
• TPSA: 271.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 22
• Rotatable Bonds: 9
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1009.63
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(2-aminopyrimidin-5-yl)-9-(cyclopropylmethyl)-6-morpholin-4-ylpurin-8-yl]piperazin-1-yl]ethanone;5-[8-chloro-9-(cyclopropylmethyl)-6-morpholin-4-ylpurin-2-yl]pyrimidin-2-amine;methane;1-piperazin-1-ylethanone?

The IUPAC name of 1-[4-[2-(2-aminopyrimidin-5-yl)-9-(cyclopropylmethyl)-6-morpholin-4-ylpurin-8-yl]piperazin-1-yl]ethanone;5-[8-chloro-9-(cyclopropylmethyl)-6-morpholin-4-ylpurin-2-yl]pyrimidin-2-amine;methane;1-piperazin-1-ylethanone (CID 160986899) is 1-[4-[2-(2-aminopyrimidin-5-yl)-9-(cyclopropylmethyl)-6-morpholin-4-ylpurin-8-yl]piperazin-1-yl]ethanone;5-[8-chloro-9-(cyclopropylmethyl)-6-morpholin-4-ylpurin-2-yl]pyrimidin-2-amine;methane;1-piperazin-1-ylethanone.

What is the SMILES notation for 1-[4-[2-(2-aminopyrimidin-5-yl)-9-(cyclopropylmethyl)-6-morpholin-4-ylpurin-8-yl]piperazin-1-yl]ethanone;5-[8-chloro-9-(cyclopropylmethyl)-6-morpholin-4-ylpurin-2-yl]pyrimidin-2-amine;methane;1-piperazin-1-ylethanone?

The canonical SMILES for 1-[4-[2-(2-aminopyrimidin-5-yl)-9-(cyclopropylmethyl)-6-morpholin-4-ylpurin-8-yl]piperazin-1-yl]ethanone;5-[8-chloro-9-(cyclopropylmethyl)-6-morpholin-4-ylpurin-2-yl]pyrimidin-2-amine;methane;1-piperazin-1-ylethanone is C.CC(=O)N1CCN(c2nc3c(N4CCOCC4)nc(-c4cnc(N)nc4)nc3n2CC2CC2)CC1.CC(=O)N1CCNCC1.Nc1ncc(-c2nc(N3CCOCC3)c3nc(Cl)n(CC4CC4)c3n2)cn1.

What is the InChIKey of 1-[4-[2-(2-aminopyrimidin-5-yl)-9-(cyclopropylmethyl)-6-morpholin-4-ylpurin-8-yl]piperazin-1-yl]ethanone;5-[8-chloro-9-(cyclopropylmethyl)-6-morpholin-4-ylpurin-2-yl]pyrimidin-2-amine;methane;1-piperazin-1-ylethanone?

The InChIKey is TUCCIVAZGWREBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N10O2.C17H19ClN8O.C6H12N2O.CH4/c1-15(34)30-4-6-32(7-5-30)23-27-18-20(31-8-10-35-11-9-31)28-19(17-12-25-22(24)26-13-17)29-21(18)33(23)14-16-2-3-16;18-16-22-12-14(25-3-5-27-6-4-25)23-13(11-7-20-17(19)21-8-11)24-15(12)26(16)9-10-1-2-10;1-6(9)8-4-2-7-3-5-8;/h12-13,16H,2-11,14H2,1H3,(H2,24,25,26);7-8,10H,1-6,9H2,(H2,19,20,21);7H,2-5H2,1H3;1H4.

What are the key properties of 1-[4-[2-(2-aminopyrimidin-5-yl)-9-(cyclopropylmethyl)-6-morpholin-4-ylpurin-8-yl]piperazin-1-yl]ethanone;5-[8-chloro-9-(cyclopropylmethyl)-6-morpholin-4-ylpurin-2-yl]pyrimidin-2-amine;methane;1-piperazin-1-ylethanone?

1-[4-[2-(2-aminopyrimidin-5-yl)-9-(cyclopropylmethyl)-6-morpholin-4-ylpurin-8-yl]piperazin-1-yl]ethanone;5-[8-chloro-9-(cyclopropylmethyl)-6-morpholin-4-ylpurin-2-yl]pyrimidin-2-amine;methane;1-piperazin-1-ylethanone has a molecular weight of 1009.63 g/mol, XLogP of 2.62, 9 rotatable bonds, 3 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-(2-aminopyrimidin-5-yl)-9-(cyclopropylmethyl)-6-morpholin-4-ylpurin-8-yl]piperazin-1-yl]ethanone;5-[8-chloro-9-(cyclopropylmethyl)-6-morpholin-4-ylpurin-2-yl]pyrimidin-2-amine;methane;1-piperazin-1-ylethanone is sourced from PubChem (CID 160986899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).