4-[[[9-ethyl-2-(6-methoxy-3-pyridinyl)-6-morpholin-4-ylpurin-8-yl]methylamino]methyl]-N-methylbenzamide

C27H32N8O3 — CID 159750869

IUPAC4-[[[9-ethyl-2-(6-methoxy-3-pyridinyl)-6-morpholin-4-ylpurin-8-yl]methylamino]methyl]-N-methylbenzamide
SMILESCCn1c(CNCc2ccc(C(=O)NC)cc2)nc2c(N3CCOCC3)nc(-c3ccc(OC)nc3)nc21
InChIInChI=1S/C27H32N8O3/c1-4-35-21(17-29-15-18-5-7-19(8-6-18)27(36)28-2)31-23-25(34-11-13-38-14-12-34)32-24(33-26(23)35)20-9-10-22(37-3)30-16-20/h5-10,16,29H,4,11-15,17H2,1-3H3,(H,28,36)
InChIKeyLLDJDSVRVXFDLO-UHFFFAOYSA-N
MW516.61 g/mol
LogP2.40
Rot. Bonds9

About 4-[[[9-ethyl-2-(6-methoxy-3-pyridinyl)-6-morpholin-4-ylpurin-8-yl]methylamino]methyl]-N-methylbenzamide

4-[[[9-ethyl-2-(6-methoxy-3-pyridinyl)-6-morpholin-4-ylpurin-8-yl]methylamino]methyl]-N-methylbenzamide (PubChem CID 159750869) has the molecular formula C27H32N8O3 and a molecular weight of 516.61 g/mol. Its IUPAC name is 4-[[[9-ethyl-2-(6-methoxy-3-pyridinyl)-6-morpholin-4-ylpurin-8-yl]methylamino]methyl]-N-methylbenzamide.

Molecular Properties

Compound Name4-[[[9-ethyl-2-(6-methoxy-3-pyridinyl)-6-morpholin-4-ylpurin-8-yl]methylamino]methyl]-N-methylbenzamide
PubChem CID159750869
Molecular FormulaC27H32N8O3
Molecular Weight516.61 g/mol
Exact Mass516.26
IUPAC Name4-[[[9-ethyl-2-(6-methoxy-3-pyridinyl)-6-morpholin-4-ylpurin-8-yl]methylamino]methyl]-N-methylbenzamide
SMILESCCn1c(CNCc2ccc(C(=O)NC)cc2)nc2c(N3CCOCC3)nc(-c3ccc(OC)nc3)nc21
InChIInChI=1S/C27H32N8O3/c1-4-35-21(17-29-15-18-5-7-19(8-6-18)27(36)28-2)31-23-25(34-11-13-38-14-12-34)32-24(33-26(23)35)20-9-10-22(37-3)30-16-20/h5-10,16,29H,4,11-15,17H2,1-3H3,(H,28,36)
InChIKeyLLDJDSVRVXFDLO-UHFFFAOYSA-N
XLogP2.40
TPSA119.32 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.61
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 4-[[[9-ethyl-2-(6-methoxy-3-pyridinyl)-6-morpholin-4-ylpurin-8-yl]methylamino]methyl]-N-methylbenzamide with MolForge

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Related Compounds

4-[9-ethyl-2-(6-methoxy-3-pyridinyl)purin-6-yl]morpholine
CID 123266985
ethane;N-hydroxy-2-[[2-(6-methoxy-3-pyridinyl)-6-morpholin-4-yl-9-propan-2-ylpurin-8-yl]methyl-methylamino]pyrimidine-5-carboxamide
CID 145172448
1-hydroxy-7-[2-(6-methoxy-3-pyridinyl)-6-morpholin-4-ylpurin-9-yl]heptan-2-one
CID 126580553
4-[[[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-9-propan-2-ylpurin-8-yl]methyl-methylamino]methyl]-N-methylbenzamide;N-[8-(2,6-dimorpholin-4-ylpurin-9-yl)oct-1-en-2-yl]hydroxylamine;N-[8-(2,6-dipyrrolidin-1-ylpurin-9-yl)oct-1-en-2-yl]hydroxylamine;N-[4-[9-ethyl-8-[[[4-[(1E)-3-(hydroxyamino)buta-1,3-dienyl]phenyl]methyl-methylamino]methyl]-6-morpholin-4-ylpurin-2-yl]phenyl]methanesulfonamide;4-[[[9-ethyl-2-(6-methoxy-3-pyridinyl)-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]methyl]-N-methylbenzamide
CID 159514478
4-[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-7-yl]-N-methylbenzamide
CID 73057746
(E)-3-[4-[[[2-(2-aminopyrimidin-5-yl)-9-ethyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]methyl]phenyl]-N-hydroxyprop-2-enamide
CID 118374622
6-(6-methoxy-3-pyridinyl)-4-morpholin-4-ylpteridin-2-amine
CID 68776110
N-hydroxy-2-[[2-(4-methoxyphenyl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]pyrimidine-5-carboxamide
CID 122648343
2-hydroxy-1-[4-[[2-(6-methoxy-3-pyridinyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]propan-1-one
CID 66934024
4-[[4-(3-ethyl-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-5-yl)phenyl]carbamoylamino]-N-(pyridin-4-ylmethyl)benzamide
CID 68637907
1-[4-[[2-(6-amino-3-pyridinyl)-6-morpholin-4-ylpurin-9-yl]methyl]phenyl]propan-1-one
CID 159646523
N-hydroxy-2-[[2-(6-methoxy-3-pyridinyl)-4-morpholin-4-yl-6,7-dihydrothieno[3,2-d]pyrimidin-6-yl]amino]pyrimidine-5-carboxamide
CID 87277109

Frequently Asked Questions

What is the IUPAC name of 4-[[[9-ethyl-2-(6-methoxy-3-pyridinyl)-6-morpholin-4-ylpurin-8-yl]methylamino]methyl]-N-methylbenzamide?
The IUPAC name of 4-[[[9-ethyl-2-(6-methoxy-3-pyridinyl)-6-morpholin-4-ylpurin-8-yl]methylamino]methyl]-N-methylbenzamide (CID 159750869) is 4-[[[9-ethyl-2-(6-methoxy-3-pyridinyl)-6-morpholin-4-ylpurin-8-yl]methylamino]methyl]-N-methylbenzamide.
What is the SMILES notation for 4-[[[9-ethyl-2-(6-methoxy-3-pyridinyl)-6-morpholin-4-ylpurin-8-yl]methylamino]methyl]-N-methylbenzamide?
The canonical SMILES for 4-[[[9-ethyl-2-(6-methoxy-3-pyridinyl)-6-morpholin-4-ylpurin-8-yl]methylamino]methyl]-N-methylbenzamide is CCn1c(CNCc2ccc(C(=O)NC)cc2)nc2c(N3CCOCC3)nc(-c3ccc(OC)nc3)nc21.
What is the InChIKey of 4-[[[9-ethyl-2-(6-methoxy-3-pyridinyl)-6-morpholin-4-ylpurin-8-yl]methylamino]methyl]-N-methylbenzamide?
The InChIKey is LLDJDSVRVXFDLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N8O3/c1-4-35-21(17-29-15-18-5-7-19(8-6-18)27(36)28-2)31-23-25(34-11-13-38-14-12-34)32-24(33-26(23)35)20-9-10-22(37-3)30-16-20/h5-10,16,29H,4,11-15,17H2,1-3H3,(H,28,36).
What are the key properties of 4-[[[9-ethyl-2-(6-methoxy-3-pyridinyl)-6-morpholin-4-ylpurin-8-yl]methylamino]methyl]-N-methylbenzamide?
4-[[[9-ethyl-2-(6-methoxy-3-pyridinyl)-6-morpholin-4-ylpurin-8-yl]methylamino]methyl]-N-methylbenzamide has a molecular weight of 516.61 g/mol, XLogP of 2.40, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[9-ethyl-2-(6-methoxy-3-pyridinyl)-6-morpholin-4-ylpurin-8-yl]methylamino]methyl]-N-methylbenzamide is sourced from PubChem (CID 159750869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).