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

C25H34N10O4 — CID 76741074

IUPACtert-butyl N-[1-[3-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
SMILESCC(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)
InChIKeyZNMUVNYQLJBXHS-UHFFFAOYSA-N
MW538.61 g/mol
LogP1.39
Rot. Bonds5

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

tert-butyl N-[1-[3-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate (PubChem CID 76741074) has the molecular formula C25H34N10O4 and a molecular weight of 538.61 g/mol. Its IUPAC name is tert-butyl N-[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-[1-[3-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
PubChem CID76741074
Molecular FormulaC25H34N10O4
Molecular Weight538.61 g/mol
Exact Mass538.28
IUPAC Nametert-butyl N-[1-[3-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
SMILESCC(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)
InChIKeyZNMUVNYQLJBXHS-UHFFFAOYSA-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

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Related Compounds

Vs-5584
CID 46912230
tert-butyl (3S)-3-[4-(2-aminopyrimidin-5-yl)-2-(morpholin-4-yl)-5,6-dihydro-7H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-methylpyrrolidine-1-carboxylate
CID 118436056
2-amino-1-[(3S)-3-{4-(2-aminopyrimidin-5-yl)-2[(3S)-3-methylmorpholin-4-yl]-5,6-dihydro-7H-pyrrolo[2,3-d]pyrimidin-7-yl}-3-methylpyrrolidin-1-yl]-2-methylpropan-1-one
CID 118436034
2-amino-1-{(3S)-3-[4-(2-aminopyrimidin-5-yl)-2-(morpholin-4-yl)-5,6-dihydro-7H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-methylpyrrolidin-1-yl}-2-methylpropan-1-one
CID 118436351
methyl (3S)-3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate
CID 118444228
(3S)-3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-N-methylpyrrolidine-1-carboxamide
CID 118444231
5-(9-isopropyl-2-morpholino-9H-purin-6-yl)pyrimidin-2-amine
CID 70224122
7-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]-N-hydroxyheptanamide
CID 118366970
5-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]-N-hydroxypentanamide
CID 118374505
6-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]-N-hydroxyhexanamide
CID 118374524
4-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]-N-hydroxybutanamide
CID 118374530
1-[(3S)-3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]ethanone
CID 118444212

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[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-[1-[3-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate (CID 76741074) is tert-butyl N-[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-[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-[1-[3-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate is CC(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-[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-UHFFFAOYSA-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).
What are the key properties of tert-butyl N-[1-[3-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate?
tert-butyl N-[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-[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 76741074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).