5-[(1E,3Z)-1-[2-[1-amino-3-(2,2-dimethylpropylimino)prop-1-en-2-yl]-4-[3-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]morpholin-4-yl]pyrimidin-5-yl]penta-1,3-dien-2-yl]-1,3-dimethylpyridin-2-one

C36H48N6O2 — CID 174331160

IUPAC5-[(1E,3Z)-1-[2-[1-amino-3-(2,2-dimethylpropylimino)prop-1-en-2-yl]-4-[3-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]morpholin-4-yl]pyrimidin-5-yl]penta-1,3-dien-2-yl]-1,3-dimethylpyridin-2-one
SMILESC/C=C\C=C(/C=C\C)C1COCCN1c1nc(C(=CN)/C=N/CC(C)(C)C)ncc1/C=C(\C=C/C)c1cc(C)c(=O)n(C)c1
InChIInChI=1S/C36H48N6O2/c1-9-12-15-27(13-10-2)32-24-44-17-16-42(32)34-29(19-28(14-11-3)30-18-26(4)35(43)41(8)23-30)22-39-33(40-34)31(20-37)21-38-25-36(5,6)7/h9-15,18-23,32H,16-17,24-25,37H2,1-8H3/b12-9-,13-10-,14-11-,27-15+,28-19+,31-20?,38-21+
InChIKeyLBZSPTPPZDGGJS-DBACCDDPSA-N
MW596.82 g/mol
LogP6.30
Rot. Bonds10

About 5-[(1E,3Z)-1-[2-[1-amino-3-(2,2-dimethylpropylimino)prop-1-en-2-yl]-4-[3-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]morpholin-4-yl]pyrimidin-5-yl]penta-1,3-dien-2-yl]-1,3-dimethylpyridin-2-one

5-[(1E,3Z)-1-[2-[1-amino-3-(2,2-dimethylpropylimino)prop-1-en-2-yl]-4-[3-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]morpholin-4-yl]pyrimidin-5-yl]penta-1,3-dien-2-yl]-1,3-dimethylpyridin-2-one (PubChem CID 174331160) has the molecular formula C36H48N6O2 and a molecular weight of 596.82 g/mol. Its IUPAC name is 5-[(1E,3Z)-1-[2-[1-amino-3-(2,2-dimethylpropylimino)prop-1-en-2-yl]-4-[3-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]morpholin-4-yl]pyrimidin-5-yl]penta-1,3-dien-2-yl]-1,3-dimethylpyridin-2-one.

Molecular Properties

Compound Name5-[(1E,3Z)-1-[2-[1-amino-3-(2,2-dimethylpropylimino)prop-1-en-2-yl]-4-[3-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]morpholin-4-yl]pyrimidin-5-yl]penta-1,3-dien-2-yl]-1,3-dimethylpyridin-2-one
PubChem CID174331160
Molecular FormulaC36H48N6O2
Molecular Weight596.82 g/mol
Exact Mass596.38
IUPAC Name5-[(1E,3Z)-1-[2-[1-amino-3-(2,2-dimethylpropylimino)prop-1-en-2-yl]-4-[3-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]morpholin-4-yl]pyrimidin-5-yl]penta-1,3-dien-2-yl]-1,3-dimethylpyridin-2-one
SMILESC/C=C\C=C(/C=C\C)C1COCCN1c1nc(C(=CN)/C=N/CC(C)(C)C)ncc1/C=C(\C=C/C)c1cc(C)c(=O)n(C)c1
InChIInChI=1S/C36H48N6O2/c1-9-12-15-27(13-10-2)32-24-44-17-16-42(32)34-29(19-28(14-11-3)30-18-26(4)35(43)41(8)23-30)22-39-33(40-34)31(20-37)21-38-25-36(5,6)7/h9-15,18-23,32H,16-17,24-25,37H2,1-8H3/b12-9-,13-10-,14-11-,27-15+,28-19+,31-20?,38-21+
InChIKeyLBZSPTPPZDGGJS-DBACCDDPSA-N
XLogP6.30
TPSA98.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.82
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5-[(1E,3Z)-1-[2-[1-amino-3-(2,2-dimethylpropylimino)prop-1-en-2-yl]-4-[3-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]morpholin-4-yl]pyrimidin-5-yl]penta-1,3-dien-2-yl]-1,3-dimethylpyridin-2-one with MolForge

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Related Compounds

5-[2-[(E)-1-amino-3-(2,2-dimethylpropylimino)prop-1-en-2-yl]-4-[3-(4-fluorophenyl)morpholin-4-yl]quinazolin-6-yl]-1,3-dimethylpyridin-2-one
CID 155714985
5-[2-[(E)-1-amino-3-(2,2-dimethylpropylimino)prop-1-en-2-yl]-4-(3-cyclopropylmorpholin-4-yl)quinazolin-6-yl]-1,3-dimethylpyridin-2-one;ethane;N-methylacetamide
CID 155714973
4-[2-(ethylamino)-6-methylpyrimidin-4-yl]morpholine-3-carboxamide
CID 83106116
4-(2-amino-5-methylpyrimidin-4-yl)-N-propan-2-ylmorpholine-3-carboxamide
CID 83105110
ethane;5-[4-[3-(4-fluorophenyl)morpholin-4-yl]-2-[(1E)-1-[(2-hydroxy-2-methylpropyl)-methylamino]buta-1,3-dien-2-yl]quinazolin-6-yl]-1,3-dimethylpyridin-2-one
CID 155714997
5-[(3Z)-3-[[(E)-[(E)-4-amino-3-[(2-hydroxy-2-methylpropyl)iminomethyl]but-3-en-2-ylidene]amino]-[3-(4-fluorophenyl)morpholin-4-yl]methylidene]-4-methylidenecyclohexa-1,5-dien-1-yl]-1,3-dimethylpyridin-2-one;ethane
CID 155715012
methyl 4-(3-cyano-6-methyl-2-pyridinyl)morpholine-3-carboxylate
CID 104774583
4-(4-amino-5-methyl-2-pyridinyl)-N-cyclopropylmorpholine-3-carboxamide
CID 83265563
methyl 4-(3-methylpyrazin-2-yl)morpholine-3-carboxylate
CID 104775194
4-(6-chloro-2-methylpyrimidin-4-yl)-N-propan-2-ylmorpholine-3-carboxamide
CID 83103410
4-[5-(aminomethyl)-2-methylpyrimidin-4-yl]morpholine-3-carboxamide
CID 112754984
4-(3-amino-5-methyl-2-pyridinyl)morpholine-3-carboxamide
CID 83101058

Frequently Asked Questions

What is the IUPAC name of 5-[(1E,3Z)-1-[2-[1-amino-3-(2,2-dimethylpropylimino)prop-1-en-2-yl]-4-[3-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]morpholin-4-yl]pyrimidin-5-yl]penta-1,3-dien-2-yl]-1,3-dimethylpyridin-2-one?
The IUPAC name of 5-[(1E,3Z)-1-[2-[1-amino-3-(2,2-dimethylpropylimino)prop-1-en-2-yl]-4-[3-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]morpholin-4-yl]pyrimidin-5-yl]penta-1,3-dien-2-yl]-1,3-dimethylpyridin-2-one (CID 174331160) is 5-[(1E,3Z)-1-[2-[1-amino-3-(2,2-dimethylpropylimino)prop-1-en-2-yl]-4-[3-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]morpholin-4-yl]pyrimidin-5-yl]penta-1,3-dien-2-yl]-1,3-dimethylpyridin-2-one.
What is the SMILES notation for 5-[(1E,3Z)-1-[2-[1-amino-3-(2,2-dimethylpropylimino)prop-1-en-2-yl]-4-[3-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]morpholin-4-yl]pyrimidin-5-yl]penta-1,3-dien-2-yl]-1,3-dimethylpyridin-2-one?
The canonical SMILES for 5-[(1E,3Z)-1-[2-[1-amino-3-(2,2-dimethylpropylimino)prop-1-en-2-yl]-4-[3-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]morpholin-4-yl]pyrimidin-5-yl]penta-1,3-dien-2-yl]-1,3-dimethylpyridin-2-one is C/C=C\C=C(/C=C\C)C1COCCN1c1nc(C(=CN)/C=N/CC(C)(C)C)ncc1/C=C(\C=C/C)c1cc(C)c(=O)n(C)c1.
What is the InChIKey of 5-[(1E,3Z)-1-[2-[1-amino-3-(2,2-dimethylpropylimino)prop-1-en-2-yl]-4-[3-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]morpholin-4-yl]pyrimidin-5-yl]penta-1,3-dien-2-yl]-1,3-dimethylpyridin-2-one?
The InChIKey is LBZSPTPPZDGGJS-DBACCDDPSA-N. The full InChI is InChI=1S/C36H48N6O2/c1-9-12-15-27(13-10-2)32-24-44-17-16-42(32)34-29(19-28(14-11-3)30-18-26(4)35(43)41(8)23-30)22-39-33(40-34)31(20-37)21-38-25-36(5,6)7/h9-15,18-23,32H,16-17,24-25,37H2,1-8H3/b12-9-,13-10-,14-11-,27-15+,28-19+,31-20?,38-21+.
What are the key properties of 5-[(1E,3Z)-1-[2-[1-amino-3-(2,2-dimethylpropylimino)prop-1-en-2-yl]-4-[3-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]morpholin-4-yl]pyrimidin-5-yl]penta-1,3-dien-2-yl]-1,3-dimethylpyridin-2-one?
5-[(1E,3Z)-1-[2-[1-amino-3-(2,2-dimethylpropylimino)prop-1-en-2-yl]-4-[3-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]morpholin-4-yl]pyrimidin-5-yl]penta-1,3-dien-2-yl]-1,3-dimethylpyridin-2-one has a molecular weight of 596.82 g/mol, XLogP of 6.30, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1E,3Z)-1-[2-[1-amino-3-(2,2-dimethylpropylimino)prop-1-en-2-yl]-4-[3-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]morpholin-4-yl]pyrimidin-5-yl]penta-1,3-dien-2-yl]-1,3-dimethylpyridin-2-one is sourced from PubChem (CID 174331160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).