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

C28H34N8O3 — CID 126580572

IUPAC4-[[[9-ethyl-2-(6-methoxy-3-pyridinyl)-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]methyl]-N-methylbenzamide
SMILESCCn1c(CN(C)Cc2ccc(C(=O)NC)cc2)nc2c(N3CCOCC3)nc(-c3ccc(OC)nc3)nc21
InChIInChI=1S/C28H34N8O3/c1-5-36-22(18-34(3)17-19-6-8-20(9-7-19)28(37)29-2)31-24-26(35-12-14-39-15-13-35)32-25(33-27(24)36)21-10-11-23(38-4)30-16-21/h6-11,16H,5,12-15,17-18H2,1-4H3,(H,29,37)
InChIKeyYXTWQRGLADSQJU-UHFFFAOYSA-N
MW530.63 g/mol
LogP2.74
Rot. Bonds9

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

4-[[[9-ethyl-2-(6-methoxy-3-pyridinyl)-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]methyl]-N-methylbenzamide (PubChem CID 126580572) has the molecular formula C28H34N8O3 and a molecular weight of 530.63 g/mol. Its IUPAC name is 4-[[[9-ethyl-2-(6-methoxy-3-pyridinyl)-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]methyl]-N-methylbenzamide.

Molecular Properties

Compound Name4-[[[9-ethyl-2-(6-methoxy-3-pyridinyl)-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]methyl]-N-methylbenzamide
PubChem CID126580572
Molecular FormulaC28H34N8O3
Molecular Weight530.63 g/mol
Exact Mass530.28
IUPAC Name4-[[[9-ethyl-2-(6-methoxy-3-pyridinyl)-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]methyl]-N-methylbenzamide
SMILESCCn1c(CN(C)Cc2ccc(C(=O)NC)cc2)nc2c(N3CCOCC3)nc(-c3ccc(OC)nc3)nc21
InChIInChI=1S/C28H34N8O3/c1-5-36-22(18-34(3)17-19-6-8-20(9-7-19)28(37)29-2)31-24-26(35-12-14-39-15-13-35)32-25(33-27(24)36)21-10-11-23(38-4)30-16-21/h6-11,16H,5,12-15,17-18H2,1-4H3,(H,29,37)
InChIKeyYXTWQRGLADSQJU-UHFFFAOYSA-N
XLogP2.74
TPSA110.53 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.63
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-[[[9-ethyl-2-(6-methoxy-3-pyridinyl)-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]methyl]-N-methylbenzamide?
The IUPAC name of 4-[[[9-ethyl-2-(6-methoxy-3-pyridinyl)-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]methyl]-N-methylbenzamide (CID 126580572) is 4-[[[9-ethyl-2-(6-methoxy-3-pyridinyl)-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]methyl]-N-methylbenzamide.
What is the SMILES notation for 4-[[[9-ethyl-2-(6-methoxy-3-pyridinyl)-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]methyl]-N-methylbenzamide?
The canonical SMILES for 4-[[[9-ethyl-2-(6-methoxy-3-pyridinyl)-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]methyl]-N-methylbenzamide is CCn1c(CN(C)Cc2ccc(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]methyl-methylamino]methyl]-N-methylbenzamide?
The InChIKey is YXTWQRGLADSQJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N8O3/c1-5-36-22(18-34(3)17-19-6-8-20(9-7-19)28(37)29-2)31-24-26(35-12-14-39-15-13-35)32-25(33-27(24)36)21-10-11-23(38-4)30-16-21/h6-11,16H,5,12-15,17-18H2,1-4H3,(H,29,37).
What are the key properties of 4-[[[9-ethyl-2-(6-methoxy-3-pyridinyl)-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]methyl]-N-methylbenzamide?
4-[[[9-ethyl-2-(6-methoxy-3-pyridinyl)-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]methyl]-N-methylbenzamide has a molecular weight of 530.63 g/mol, XLogP of 2.74, 9 rotatable bonds, 1 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]methyl-methylamino]methyl]-N-methylbenzamide is sourced from PubChem (CID 126580572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).