(Z)-1-[3-(9-ethyl-7-methyl-6-morpholin-4-yl-8-pyridin-4-yl-8H-purin-2-yl)phenyl]-3-methyliminoprop-1-en-1-amine;methanol

C28H36N8O2 — CID 168921121

IUPAC(Z)-1-[3-(9-ethyl-7-methyl-6-morpholin-4-yl-8-pyridin-4-yl-8H-purin-2-yl)phenyl]-3-methyliminoprop-1-en-1-amine;methanol
SMILESCCN1c2nc(-c3cccc(/C(N)=C/C=N/C)c3)nc(N3CCOCC3)c2N(C)C1c1ccncc1.CO
InChIInChI=1S/C27H32N8O.CH4O/c1-4-35-26-23(33(3)27(35)19-8-12-30-13-9-19)25(34-14-16-36-17-15-34)31-24(32-26)21-7-5-6-20(18-21)22(28)10-11-29-2;1-2/h5-13,18,27H,4,14-17,28H2,1-3H3;2H,1H3/b22-10-,29-11+;
InChIKeyCINSKDOLQBWKRG-VVZDQSIUSA-N
MW516.65 g/mol
LogP2.96
Rot. Bonds6

About (Z)-1-[3-(9-ethyl-7-methyl-6-morpholin-4-yl-8-pyridin-4-yl-8H-purin-2-yl)phenyl]-3-methyliminoprop-1-en-1-amine;methanol

(Z)-1-[3-(9-ethyl-7-methyl-6-morpholin-4-yl-8-pyridin-4-yl-8H-purin-2-yl)phenyl]-3-methyliminoprop-1-en-1-amine;methanol (PubChem CID 168921121) has the molecular formula C28H36N8O2 and a molecular weight of 516.65 g/mol. Its IUPAC name is (Z)-1-[3-(9-ethyl-7-methyl-6-morpholin-4-yl-8-pyridin-4-yl-8H-purin-2-yl)phenyl]-3-methyliminoprop-1-en-1-amine;methanol.

Molecular Properties

Compound Name(Z)-1-[3-(9-ethyl-7-methyl-6-morpholin-4-yl-8-pyridin-4-yl-8H-purin-2-yl)phenyl]-3-methyliminoprop-1-en-1-amine;methanol
PubChem CID168921121
Molecular FormulaC28H36N8O2
Molecular Weight516.65 g/mol
Exact Mass516.30
IUPAC Name(Z)-1-[3-(9-ethyl-7-methyl-6-morpholin-4-yl-8-pyridin-4-yl-8H-purin-2-yl)phenyl]-3-methyliminoprop-1-en-1-amine;methanol
SMILESCCN1c2nc(-c3cccc(/C(N)=C/C=N/C)c3)nc(N3CCOCC3)c2N(C)C1c1ccncc1.CO
InChIInChI=1S/C27H32N8O.CH4O/c1-4-35-26-23(33(3)27(35)19-8-12-30-13-9-19)25(34-14-16-36-17-15-34)31-24(32-26)21-7-5-6-20(18-21)22(28)10-11-29-2;1-2/h5-13,18,27H,4,14-17,28H2,1-3H3;2H,1H3/b22-10-,29-11+;
InChIKeyCINSKDOLQBWKRG-VVZDQSIUSA-N
XLogP2.96
TPSA116.23 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.65
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (Z)-1-[3-(9-ethyl-7-methyl-6-morpholin-4-yl-8-pyridin-4-yl-8H-purin-2-yl)phenyl]-3-methyliminoprop-1-en-1-amine;methanol with MolForge

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Launch Full Analysis

Related Compounds

(Z)-1-[3-(8,9-dimethyl-6-morpholin-4-ylpurin-2-yl)phenyl]-3-methyliminoprop-1-en-1-amine
CID 168921019
ethane;4-[9-ethyl-7,8-dimethyl-2-[3-(2-methyl-3,4-dihydropyrazol-5-yl)phenyl]-8H-purin-6-yl]morpholine
CID 168921094
3-[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]benzoic acid
CID 25109374
(1Z,3E)-3-(9-ethyl-6-morpholin-4-yl-8-pyridin-4-ylpurin-2-yl)-1-phenylbuta-1,3-diene-1,4-diamine
CID 168921334
4-[2-(3-methoxyphenyl)thieno[3,2-d]pyrimidin-4-yl]morpholine
CID 154618052
3-[7-(methoxyiminomethyl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenol
CID 123269409
1-[[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-4-ol;4-methylmorpholine
CID 69395746
5-[4-morpholin-4-yl-6-[3-(2H-tetrazol-5-yl)phenyl]thieno[3,2-d]pyrimidin-2-yl]pyrimidin-2-amine
CID 25109321
[3-(4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)phenyl] butanoate
CID 154618056
4-[9-ethyl-2-(4-phenylpyridazin-3-yl)-8-pyridin-4-ylpurin-6-yl]morpholine
CID 168921480
3-[2-(2-aminopyrimidin-5-yl)-7-methyl-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-N-(2-hydroxyethyl)benzamide
CID 59829345
ethyl 4-methyl-6-morpholin-4-yl-2-pyridin-3-ylpyrimidine-5-carboxylate
CID 139881750

Frequently Asked Questions

What is the IUPAC name of (Z)-1-[3-(9-ethyl-7-methyl-6-morpholin-4-yl-8-pyridin-4-yl-8H-purin-2-yl)phenyl]-3-methyliminoprop-1-en-1-amine;methanol?
The IUPAC name of (Z)-1-[3-(9-ethyl-7-methyl-6-morpholin-4-yl-8-pyridin-4-yl-8H-purin-2-yl)phenyl]-3-methyliminoprop-1-en-1-amine;methanol (CID 168921121) is (Z)-1-[3-(9-ethyl-7-methyl-6-morpholin-4-yl-8-pyridin-4-yl-8H-purin-2-yl)phenyl]-3-methyliminoprop-1-en-1-amine;methanol.
What is the SMILES notation for (Z)-1-[3-(9-ethyl-7-methyl-6-morpholin-4-yl-8-pyridin-4-yl-8H-purin-2-yl)phenyl]-3-methyliminoprop-1-en-1-amine;methanol?
The canonical SMILES for (Z)-1-[3-(9-ethyl-7-methyl-6-morpholin-4-yl-8-pyridin-4-yl-8H-purin-2-yl)phenyl]-3-methyliminoprop-1-en-1-amine;methanol is CCN1c2nc(-c3cccc(/C(N)=C/C=N/C)c3)nc(N3CCOCC3)c2N(C)C1c1ccncc1.CO.
What is the InChIKey of (Z)-1-[3-(9-ethyl-7-methyl-6-morpholin-4-yl-8-pyridin-4-yl-8H-purin-2-yl)phenyl]-3-methyliminoprop-1-en-1-amine;methanol?
The InChIKey is CINSKDOLQBWKRG-VVZDQSIUSA-N. The full InChI is InChI=1S/C27H32N8O.CH4O/c1-4-35-26-23(33(3)27(35)19-8-12-30-13-9-19)25(34-14-16-36-17-15-34)31-24(32-26)21-7-5-6-20(18-21)22(28)10-11-29-2;1-2/h5-13,18,27H,4,14-17,28H2,1-3H3;2H,1H3/b22-10-,29-11+;.
What are the key properties of (Z)-1-[3-(9-ethyl-7-methyl-6-morpholin-4-yl-8-pyridin-4-yl-8H-purin-2-yl)phenyl]-3-methyliminoprop-1-en-1-amine;methanol?
(Z)-1-[3-(9-ethyl-7-methyl-6-morpholin-4-yl-8-pyridin-4-yl-8H-purin-2-yl)phenyl]-3-methyliminoprop-1-en-1-amine;methanol has a molecular weight of 516.65 g/mol, XLogP of 2.96, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-[3-(9-ethyl-7-methyl-6-morpholin-4-yl-8-pyridin-4-yl-8H-purin-2-yl)phenyl]-3-methyliminoprop-1-en-1-amine;methanol is sourced from PubChem (CID 168921121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).