(E)-3-[2-(2,5-dihydro-1H-2,3-benzodiazepin-6-yl)-6-morpholin-4-yl-5-sulfanylpyrimidin-4-yl]prop-2-enal;N'-ethyl-N'-(2-methoxyethyl)-N-methylethane-1,2-diamine

C28H41N7O3S — CID 143572274

IUPAC(E)-3-[2-(2,5-dihydro-1H-2,3-benzodiazepin-6-yl)-6-morpholin-4-yl-5-sulfanylpyrimidin-4-yl]prop-2-enal;N'-ethyl-N'-(2-methoxyethyl)-N-methylethane-1,2-diamine
SMILESCCN(CCNC)CCOC.O=C/C=C/c1nc(-c2cccc3c2CC=NNC3)nc(N2CCOCC2)c1S
InChIInChI=1S/C20H21N5O2S.C8H20N2O/c26-10-2-5-17-18(28)20(25-8-11-27-12-9-25)24-19(23-17)16-4-1-3-14-13-22-21-7-6-15(14)16;1-4-10(6-5-9-2)7-8-11-3/h1-5,7,10,22,28H,6,8-9,11-13H2;9H,4-8H2,1-3H3/b5-2+;
InChIKeyWEESYJYBPYMGGT-DPZBITMOSA-N
MW555.75 g/mol
LogP2.29
Rot. Bonds11

About (E)-3-[2-(2,5-dihydro-1H-2,3-benzodiazepin-6-yl)-6-morpholin-4-yl-5-sulfanylpyrimidin-4-yl]prop-2-enal;N'-ethyl-N'-(2-methoxyethyl)-N-methylethane-1,2-diamine

(E)-3-[2-(2,5-dihydro-1H-2,3-benzodiazepin-6-yl)-6-morpholin-4-yl-5-sulfanylpyrimidin-4-yl]prop-2-enal;N'-ethyl-N'-(2-methoxyethyl)-N-methylethane-1,2-diamine (PubChem CID 143572274) has the molecular formula C28H41N7O3S and a molecular weight of 555.75 g/mol. Its IUPAC name is (E)-3-[2-(2,5-dihydro-1H-2,3-benzodiazepin-6-yl)-6-morpholin-4-yl-5-sulfanylpyrimidin-4-yl]prop-2-enal;N'-ethyl-N'-(2-methoxyethyl)-N-methylethane-1,2-diamine.

Molecular Properties

Compound Name(E)-3-[2-(2,5-dihydro-1H-2,3-benzodiazepin-6-yl)-6-morpholin-4-yl-5-sulfanylpyrimidin-4-yl]prop-2-enal;N'-ethyl-N'-(2-methoxyethyl)-N-methylethane-1,2-diamine
PubChem CID143572274
Molecular FormulaC28H41N7O3S
Molecular Weight555.75 g/mol
Exact Mass555.30
IUPAC Name(E)-3-[2-(2,5-dihydro-1H-2,3-benzodiazepin-6-yl)-6-morpholin-4-yl-5-sulfanylpyrimidin-4-yl]prop-2-enal;N'-ethyl-N'-(2-methoxyethyl)-N-methylethane-1,2-diamine
SMILESCCN(CCNC)CCOC.O=C/C=C/c1nc(-c2cccc3c2CC=NNC3)nc(N2CCOCC2)c1S
InChIInChI=1S/C20H21N5O2S.C8H20N2O/c26-10-2-5-17-18(28)20(25-8-11-27-12-9-25)24-19(23-17)16-4-1-3-14-13-22-21-7-6-15(14)16;1-4-10(6-5-9-2)7-8-11-3/h1-5,7,10,22,28H,6,8-9,11-13H2;9H,4-8H2,1-3H3/b5-2+;
InChIKeyWEESYJYBPYMGGT-DPZBITMOSA-N
XLogP2.29
TPSA104.21 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.75
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (E)-3-[2-(2,5-dihydro-1H-2,3-benzodiazepin-6-yl)-6-morpholin-4-yl-5-sulfanylpyrimidin-4-yl]prop-2-enal;N'-ethyl-N'-(2-methoxyethyl)-N-methylethane-1,2-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl-(2-methoxyethyl)amino]methanesulfinic acid
CID 67188694
N-[[4-(1H-inden-4-yl)-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl]methyl]-N-methylbutan-1-amine
CID 157188932
2-methoxy-N-[(2-morpholin-4-yl-3-pyridinyl)methyl]ethanamine
CID 114056606
ethyl 4-methyl-6-morpholin-4-yl-2-pyridin-3-ylpyrimidine-5-carboxylate
CID 139881750
acetylene;N-[(2E,5E)-5-[(E)-2-[2-[2-[(Z)-hydrazinylidenemethyl]phenyl]-5-methylsulfanyl-6-morpholin-4-ylpyrimidin-4-yl]ethenyl]hepta-2,5-dien-3-yl]acetamide
CID 143572410
(E)-3-[3-[2-(3-chloro-5-fluoroanilino)-4-morpholin-4-ylpyrimidin-5-yl]phenyl]prop-2-enal
CID 143967256
2-methoxy-N-(2-methoxyethyl)-N-(3-morpholin-4-yl-1,4-dioxonaphthalen-2-yl)acetamide
CID 11632476
4-[[2-(1H-indol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-N-(2-methoxyethyl)-N-methylpiperazine-1-carboxamide
CID 11497652
4-methyl-6-morpholin-4-yl-2-pyridin-2-ylpyrimidine-5-carboxylic acid
CID 139881756
4-[(E)-3-hydroxyprop-1-enyl]-2-(1H-indazol-4-yl)-6-morpholin-4-ylpyrimidin-5-ol
CID 137228905
(E)-5-(3-morpholin-4-ylphenoxy)pent-2-enal
CID 102287381
N-[(4,6-dimethyl-2-morpholin-4-ylpyrimidin-5-yl)methyl]-2-methoxyethanamine
CID 62744964

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(2,5-dihydro-1H-2,3-benzodiazepin-6-yl)-6-morpholin-4-yl-5-sulfanylpyrimidin-4-yl]prop-2-enal;N'-ethyl-N'-(2-methoxyethyl)-N-methylethane-1,2-diamine?
The IUPAC name of (E)-3-[2-(2,5-dihydro-1H-2,3-benzodiazepin-6-yl)-6-morpholin-4-yl-5-sulfanylpyrimidin-4-yl]prop-2-enal;N'-ethyl-N'-(2-methoxyethyl)-N-methylethane-1,2-diamine (CID 143572274) is (E)-3-[2-(2,5-dihydro-1H-2,3-benzodiazepin-6-yl)-6-morpholin-4-yl-5-sulfanylpyrimidin-4-yl]prop-2-enal;N'-ethyl-N'-(2-methoxyethyl)-N-methylethane-1,2-diamine.
What is the SMILES notation for (E)-3-[2-(2,5-dihydro-1H-2,3-benzodiazepin-6-yl)-6-morpholin-4-yl-5-sulfanylpyrimidin-4-yl]prop-2-enal;N'-ethyl-N'-(2-methoxyethyl)-N-methylethane-1,2-diamine?
The canonical SMILES for (E)-3-[2-(2,5-dihydro-1H-2,3-benzodiazepin-6-yl)-6-morpholin-4-yl-5-sulfanylpyrimidin-4-yl]prop-2-enal;N'-ethyl-N'-(2-methoxyethyl)-N-methylethane-1,2-diamine is CCN(CCNC)CCOC.O=C/C=C/c1nc(-c2cccc3c2CC=NNC3)nc(N2CCOCC2)c1S.
What is the InChIKey of (E)-3-[2-(2,5-dihydro-1H-2,3-benzodiazepin-6-yl)-6-morpholin-4-yl-5-sulfanylpyrimidin-4-yl]prop-2-enal;N'-ethyl-N'-(2-methoxyethyl)-N-methylethane-1,2-diamine?
The InChIKey is WEESYJYBPYMGGT-DPZBITMOSA-N. The full InChI is InChI=1S/C20H21N5O2S.C8H20N2O/c26-10-2-5-17-18(28)20(25-8-11-27-12-9-25)24-19(23-17)16-4-1-3-14-13-22-21-7-6-15(14)16;1-4-10(6-5-9-2)7-8-11-3/h1-5,7,10,22,28H,6,8-9,11-13H2;9H,4-8H2,1-3H3/b5-2+;.
What are the key properties of (E)-3-[2-(2,5-dihydro-1H-2,3-benzodiazepin-6-yl)-6-morpholin-4-yl-5-sulfanylpyrimidin-4-yl]prop-2-enal;N'-ethyl-N'-(2-methoxyethyl)-N-methylethane-1,2-diamine?
(E)-3-[2-(2,5-dihydro-1H-2,3-benzodiazepin-6-yl)-6-morpholin-4-yl-5-sulfanylpyrimidin-4-yl]prop-2-enal;N'-ethyl-N'-(2-methoxyethyl)-N-methylethane-1,2-diamine has a molecular weight of 555.75 g/mol, XLogP of 2.29, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(2,5-dihydro-1H-2,3-benzodiazepin-6-yl)-6-morpholin-4-yl-5-sulfanylpyrimidin-4-yl]prop-2-enal;N'-ethyl-N'-(2-methoxyethyl)-N-methylethane-1,2-diamine is sourced from PubChem (CID 143572274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).