tert-butyl N-[(2S)-1-[3-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate

C25H34N10O4 — CID 58285278

IUPACtert-butyl N-[(2S)-1-[3-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
SMILESC[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(n2cnc3c(-c4cnc(N)nc4)nc(N4CCOCC4)nc32)C1
InChIInChI=1S/C25H34N10O4/c1-15(30-24(37)39-25(2,3)4)21(36)34-6-5-17(13-34)35-14-29-19-18(16-11-27-22(26)28-12-16)31-23(32-20(19)35)33-7-9-38-10-8-33/h11-12,14-15,17H,5-10,13H2,1-4H3,(H,30,37)(H2,26,27,28)/t15-,17?/m0/s1
InChIKeyZNMUVNYQLJBXHS-MYJWUSKBSA-N
MW538.61 g/mol
LogP1.39
Rot. Bonds5

About tert-butyl N-[(2S)-1-[3-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2S)-1-[3-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate (PubChem CID 58285278) has the molecular formula C25H34N10O4 and a molecular weight of 538.61 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[3-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[3-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
PubChem CID58285278
Molecular FormulaC25H34N10O4
Molecular Weight538.61 g/mol
Exact Mass538.28
IUPAC Nametert-butyl N-[(2S)-1-[3-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
SMILESC[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(n2cnc3c(-c4cnc(N)nc4)nc(N4CCOCC4)nc32)C1
InChIInChI=1S/C25H34N10O4/c1-15(30-24(37)39-25(2,3)4)21(36)34-6-5-17(13-34)35-14-29-19-18(16-11-27-22(26)28-12-16)31-23(32-20(19)35)33-7-9-38-10-8-33/h11-12,14-15,17H,5-10,13H2,1-4H3,(H,30,37)(H2,26,27,28)/t15-,17?/m0/s1
InChIKeyZNMUVNYQLJBXHS-MYJWUSKBSA-N
XLogP1.39
TPSA166.51 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.61
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze tert-butyl N-[(2S)-1-[3-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[3-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[3-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate (CID 58285278) is tert-butyl N-[(2S)-1-[3-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[3-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[3-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate is C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(n2cnc3c(-c4cnc(N)nc4)nc(N4CCOCC4)nc32)C1.
What is the InChIKey of tert-butyl N-[(2S)-1-[3-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate?
The InChIKey is ZNMUVNYQLJBXHS-MYJWUSKBSA-N. The full InChI is InChI=1S/C25H34N10O4/c1-15(30-24(37)39-25(2,3)4)21(36)34-6-5-17(13-34)35-14-29-19-18(16-11-27-22(26)28-12-16)31-23(32-20(19)35)33-7-9-38-10-8-33/h11-12,14-15,17H,5-10,13H2,1-4H3,(H,30,37)(H2,26,27,28)/t15-,17?/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[3-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[3-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate has a molecular weight of 538.61 g/mol, XLogP of 1.39, 5 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[3-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 58285278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).