4-[ethyl(methyl)amino]-N-[1-[6-[4-(morpholine-4-carbonyl)anilino]-7H-purin-9-ium-2-yl]piperidin-3-yl]benzamide

C31H38N9O3+ — CID 123157809

IUPAC4-[ethyl(methyl)amino]-N-[1-[6-[4-(morpholine-4-carbonyl)anilino]-7H-purin-9-ium-2-yl]piperidin-3-yl]benzamide
SMILESCCN(C)c1ccc(C(=O)NC2CCCN(c3nc(Nc4ccc(C(=O)N5CCOCC5)cc4)c4[nH]c[nH+]c4n3)C2)cc1
InChIInChI=1S/C31H37N9O3/c1-3-38(2)25-12-8-21(9-13-25)29(41)35-24-5-4-14-40(19-24)31-36-27-26(32-20-33-27)28(37-31)34-23-10-6-22(7-11-23)30(42)39-15-17-43-18-16-39/h6-13,20,24H,3-5,14-19H2,1-2H3,(H,35,41)(H2,32,33,34,36,37)/p+1
InChIKeyGHMHVIOEQBOSSW-UHFFFAOYSA-O
MW584.71 g/mol
LogP2.84
Rot. Bonds8

About 4-[ethyl(methyl)amino]-N-[1-[6-[4-(morpholine-4-carbonyl)anilino]-7H-purin-9-ium-2-yl]piperidin-3-yl]benzamide

4-[ethyl(methyl)amino]-N-[1-[6-[4-(morpholine-4-carbonyl)anilino]-7H-purin-9-ium-2-yl]piperidin-3-yl]benzamide (PubChem CID 123157809) has the molecular formula C31H38N9O3+ and a molecular weight of 584.71 g/mol. Its IUPAC name is 4-[ethyl(methyl)amino]-N-[1-[6-[4-(morpholine-4-carbonyl)anilino]-7H-purin-9-ium-2-yl]piperidin-3-yl]benzamide.

Molecular Properties

Compound Name4-[ethyl(methyl)amino]-N-[1-[6-[4-(morpholine-4-carbonyl)anilino]-7H-purin-9-ium-2-yl]piperidin-3-yl]benzamide
PubChem CID123157809
Molecular FormulaC31H38N9O3+
Molecular Weight584.71 g/mol
Exact Mass584.31
IUPAC Name4-[ethyl(methyl)amino]-N-[1-[6-[4-(morpholine-4-carbonyl)anilino]-7H-purin-9-ium-2-yl]piperidin-3-yl]benzamide
SMILESCCN(C)c1ccc(C(=O)NC2CCCN(c3nc(Nc4ccc(C(=O)N5CCOCC5)cc4)c4[nH]c[nH+]c4n3)C2)cc1
InChIInChI=1S/C31H37N9O3/c1-3-38(2)25-12-8-21(9-13-25)29(41)35-24-5-4-14-40(19-24)31-36-27-26(32-20-33-27)28(37-31)34-23-10-6-22(7-11-23)30(42)39-15-17-43-18-16-39/h6-13,20,24H,3-5,14-19H2,1-2H3,(H,35,41)(H2,32,33,34,36,37)/p+1
InChIKeyGHMHVIOEQBOSSW-UHFFFAOYSA-O
XLogP2.84
TPSA132.86 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.71
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[ethyl(methyl)amino]-N-[1-[6-[4-(morpholine-4-carbonyl)anilino]-7H-purin-9-ium-2-yl]piperidin-3-yl]benzamide?
The IUPAC name of 4-[ethyl(methyl)amino]-N-[1-[6-[4-(morpholine-4-carbonyl)anilino]-7H-purin-9-ium-2-yl]piperidin-3-yl]benzamide (CID 123157809) is 4-[ethyl(methyl)amino]-N-[1-[6-[4-(morpholine-4-carbonyl)anilino]-7H-purin-9-ium-2-yl]piperidin-3-yl]benzamide.
What is the SMILES notation for 4-[ethyl(methyl)amino]-N-[1-[6-[4-(morpholine-4-carbonyl)anilino]-7H-purin-9-ium-2-yl]piperidin-3-yl]benzamide?
The canonical SMILES for 4-[ethyl(methyl)amino]-N-[1-[6-[4-(morpholine-4-carbonyl)anilino]-7H-purin-9-ium-2-yl]piperidin-3-yl]benzamide is CCN(C)c1ccc(C(=O)NC2CCCN(c3nc(Nc4ccc(C(=O)N5CCOCC5)cc4)c4[nH]c[nH+]c4n3)C2)cc1.
What is the InChIKey of 4-[ethyl(methyl)amino]-N-[1-[6-[4-(morpholine-4-carbonyl)anilino]-7H-purin-9-ium-2-yl]piperidin-3-yl]benzamide?
The InChIKey is GHMHVIOEQBOSSW-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H37N9O3/c1-3-38(2)25-12-8-21(9-13-25)29(41)35-24-5-4-14-40(19-24)31-36-27-26(32-20-33-27)28(37-31)34-23-10-6-22(7-11-23)30(42)39-15-17-43-18-16-39/h6-13,20,24H,3-5,14-19H2,1-2H3,(H,35,41)(H2,32,33,34,36,37)/p+1.
What are the key properties of 4-[ethyl(methyl)amino]-N-[1-[6-[4-(morpholine-4-carbonyl)anilino]-7H-purin-9-ium-2-yl]piperidin-3-yl]benzamide?
4-[ethyl(methyl)amino]-N-[1-[6-[4-(morpholine-4-carbonyl)anilino]-7H-purin-9-ium-2-yl]piperidin-3-yl]benzamide has a molecular weight of 584.71 g/mol, XLogP of 2.84, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[ethyl(methyl)amino]-N-[1-[6-[4-(morpholine-4-carbonyl)anilino]-7H-purin-9-ium-2-yl]piperidin-3-yl]benzamide is sourced from PubChem (CID 123157809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).