1-[4-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]butan-1-one

C22H29N9O2 — CID 25255860

IUPAC1-[4-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]butan-1-one
SMILESCCCC(=O)N1CCC(n2cnc3c(-c4cnc(N)nc4)nc(N4CCOCC4)nc32)CC1
InChIInChI=1S/C22H29N9O2/c1-2-3-17(32)29-6-4-16(5-7-29)31-14-26-19-18(15-12-24-21(23)25-13-15)27-22(28-20(19)31)30-8-10-33-11-9-30/h12-14,16H,2-11H2,1H3,(H2,23,24,25)
InChIKeyNPRKRWDJZRUKMT-UHFFFAOYSA-N
MW451.54 g/mol
LogP1.67
Rot. Bonds5

About 1-[4-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]butan-1-one

1-[4-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]butan-1-one (PubChem CID 25255860) has the molecular formula C22H29N9O2 and a molecular weight of 451.54 g/mol. Its IUPAC name is 1-[4-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name1-[4-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]butan-1-one
PubChem CID25255860
Molecular FormulaC22H29N9O2
Molecular Weight451.54 g/mol
Exact Mass451.24
IUPAC Name1-[4-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]butan-1-one
SMILESCCCC(=O)N1CCC(n2cnc3c(-c4cnc(N)nc4)nc(N4CCOCC4)nc32)CC1
InChIInChI=1S/C22H29N9O2/c1-2-3-17(32)29-6-4-16(5-7-29)31-14-26-19-18(15-12-24-21(23)25-13-15)27-22(28-20(19)31)30-8-10-33-11-9-30/h12-14,16H,2-11H2,1H3,(H2,23,24,25)
InChIKeyNPRKRWDJZRUKMT-UHFFFAOYSA-N
XLogP1.67
TPSA128.18 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.54
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]butan-1-one?
The IUPAC name of 1-[4-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]butan-1-one (CID 25255860) is 1-[4-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]butan-1-one.
What is the SMILES notation for 1-[4-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]butan-1-one?
The canonical SMILES for 1-[4-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]butan-1-one is CCCC(=O)N1CCC(n2cnc3c(-c4cnc(N)nc4)nc(N4CCOCC4)nc32)CC1.
What is the InChIKey of 1-[4-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]butan-1-one?
The InChIKey is NPRKRWDJZRUKMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N9O2/c1-2-3-17(32)29-6-4-16(5-7-29)31-14-26-19-18(15-12-24-21(23)25-13-15)27-22(28-20(19)31)30-8-10-33-11-9-30/h12-14,16H,2-11H2,1H3,(H2,23,24,25).
What are the key properties of 1-[4-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]butan-1-one?
1-[4-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]butan-1-one has a molecular weight of 451.54 g/mol, XLogP of 1.67, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]butan-1-one is sourced from PubChem (CID 25255860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).