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

C26H36N10O4 — CID 70929726

IUPACtert-butyl N-[1-[4-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate
SMILESCC(NC(=O)OC(C)(C)C)C(=O)N1CCC(n2cnc3c(-c4cnc(N)nc4)nc(N4CCOCC4)nc32)CC1
InChIInChI=1S/C26H36N10O4/c1-16(31-25(38)40-26(2,3)4)22(37)34-7-5-18(6-8-34)36-15-30-20-19(17-13-28-23(27)29-14-17)32-24(33-21(20)36)35-9-11-39-12-10-35/h13-16,18H,5-12H2,1-4H3,(H,31,38)(H2,27,28,29)
InChIKeyDTGFUMJABIFNBK-UHFFFAOYSA-N
MW552.64 g/mol
LogP1.78
Rot. Bonds5

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

tert-butyl N-[1-[4-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate (PubChem CID 70929726) has the molecular formula C26H36N10O4 and a molecular weight of 552.64 g/mol. Its IUPAC name is tert-butyl N-[1-[4-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[4-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate
PubChem CID70929726
Molecular FormulaC26H36N10O4
Molecular Weight552.64 g/mol
Exact Mass552.29
IUPAC Nametert-butyl N-[1-[4-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate
SMILESCC(NC(=O)OC(C)(C)C)C(=O)N1CCC(n2cnc3c(-c4cnc(N)nc4)nc(N4CCOCC4)nc32)CC1
InChIInChI=1S/C26H36N10O4/c1-16(31-25(38)40-26(2,3)4)22(37)34-7-5-18(6-8-34)36-15-30-20-19(17-13-28-23(27)29-14-17)32-24(33-21(20)36)35-9-11-39-12-10-35/h13-16,18H,5-12H2,1-4H3,(H,31,38)(H2,27,28,29)
InChIKeyDTGFUMJABIFNBK-UHFFFAOYSA-N
XLogP1.78
TPSA166.51 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.64
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[4-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[4-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate (CID 70929726) is tert-butyl N-[1-[4-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[4-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[4-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]piperidin-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)CC1.
What is the InChIKey of tert-butyl N-[1-[4-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate?
The InChIKey is DTGFUMJABIFNBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N10O4/c1-16(31-25(38)40-26(2,3)4)22(37)34-7-5-18(6-8-34)36-15-30-20-19(17-13-28-23(27)29-14-17)32-24(33-21(20)36)35-9-11-39-12-10-35/h13-16,18H,5-12H2,1-4H3,(H,31,38)(H2,27,28,29).
What are the key properties of tert-butyl N-[1-[4-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate?
tert-butyl N-[1-[4-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate has a molecular weight of 552.64 g/mol, XLogP of 1.78, 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-[4-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 70929726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).