(3Z,5E)-7-cyano-6,7-dimethyl-2-methylidene-N-[4-methyl-3-[[6-[methyl(oxan-4-yl)amino]pyrimido[5,4-d]pyrimidin-4-yl]amino]phenyl]octa-3,5-dienamide

C31H36N8O2 — CID 129146841

IUPAC(3Z,5E)-7-cyano-6,7-dimethyl-2-methylidene-N-[4-methyl-3-[[6-[methyl(oxan-4-yl)amino]pyrimido[5,4-d]pyrimidin-4-yl]amino]phenyl]octa-3,5-dienamide
SMILESC=C(/C=C\C=C(/C)C(C)(C)C#N)C(=O)Nc1ccc(C)c(Nc2ncnc3cnc(N(C)C4CCOCC4)nc23)c1
InChIInChI=1S/C31H36N8O2/c1-20-10-11-23(36-29(40)21(2)8-7-9-22(3)31(4,5)18-32)16-25(20)37-28-27-26(34-19-35-28)17-33-30(38-27)39(6)24-12-14-41-15-13-24/h7-11,16-17,19,24H,2,12-15H2,1,3-6H3,(H,36,40)(H,34,35,37)/b8-7-,22-9+
InChIKeyLYVLQRBRLURMTA-MJSLOQDOSA-N
MW552.68 g/mol
LogP5.63
Rot. Bonds9

About (3Z,5E)-7-cyano-6,7-dimethyl-2-methylidene-N-[4-methyl-3-[[6-[methyl(oxan-4-yl)amino]pyrimido[5,4-d]pyrimidin-4-yl]amino]phenyl]octa-3,5-dienamide

(3Z,5E)-7-cyano-6,7-dimethyl-2-methylidene-N-[4-methyl-3-[[6-[methyl(oxan-4-yl)amino]pyrimido[5,4-d]pyrimidin-4-yl]amino]phenyl]octa-3,5-dienamide (PubChem CID 129146841) has the molecular formula C31H36N8O2 and a molecular weight of 552.68 g/mol. Its IUPAC name is (3Z,5E)-7-cyano-6,7-dimethyl-2-methylidene-N-[4-methyl-3-[[6-[methyl(oxan-4-yl)amino]pyrimido[5,4-d]pyrimidin-4-yl]amino]phenyl]octa-3,5-dienamide.

Molecular Properties

Compound Name(3Z,5E)-7-cyano-6,7-dimethyl-2-methylidene-N-[4-methyl-3-[[6-[methyl(oxan-4-yl)amino]pyrimido[5,4-d]pyrimidin-4-yl]amino]phenyl]octa-3,5-dienamide
PubChem CID129146841
Molecular FormulaC31H36N8O2
Molecular Weight552.68 g/mol
Exact Mass552.30
IUPAC Name(3Z,5E)-7-cyano-6,7-dimethyl-2-methylidene-N-[4-methyl-3-[[6-[methyl(oxan-4-yl)amino]pyrimido[5,4-d]pyrimidin-4-yl]amino]phenyl]octa-3,5-dienamide
SMILESC=C(/C=C\C=C(/C)C(C)(C)C#N)C(=O)Nc1ccc(C)c(Nc2ncnc3cnc(N(C)C4CCOCC4)nc23)c1
InChIInChI=1S/C31H36N8O2/c1-20-10-11-23(36-29(40)21(2)8-7-9-22(3)31(4,5)18-32)16-25(20)37-28-27-26(34-19-35-28)17-33-30(38-27)39(6)24-12-14-41-15-13-24/h7-11,16-17,19,24H,2,12-15H2,1,3-6H3,(H,36,40)(H,34,35,37)/b8-7-,22-9+
InChIKeyLYVLQRBRLURMTA-MJSLOQDOSA-N
XLogP5.63
TPSA128.95 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.68
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3Z,5E)-7-cyano-6,7-dimethyl-2-methylidene-N-[4-methyl-3-[[6-[methyl(oxan-4-yl)amino]pyrimido[5,4-d]pyrimidin-4-yl]amino]phenyl]octa-3,5-dienamide?
The IUPAC name of (3Z,5E)-7-cyano-6,7-dimethyl-2-methylidene-N-[4-methyl-3-[[6-[methyl(oxan-4-yl)amino]pyrimido[5,4-d]pyrimidin-4-yl]amino]phenyl]octa-3,5-dienamide (CID 129146841) is (3Z,5E)-7-cyano-6,7-dimethyl-2-methylidene-N-[4-methyl-3-[[6-[methyl(oxan-4-yl)amino]pyrimido[5,4-d]pyrimidin-4-yl]amino]phenyl]octa-3,5-dienamide.
What is the SMILES notation for (3Z,5E)-7-cyano-6,7-dimethyl-2-methylidene-N-[4-methyl-3-[[6-[methyl(oxan-4-yl)amino]pyrimido[5,4-d]pyrimidin-4-yl]amino]phenyl]octa-3,5-dienamide?
The canonical SMILES for (3Z,5E)-7-cyano-6,7-dimethyl-2-methylidene-N-[4-methyl-3-[[6-[methyl(oxan-4-yl)amino]pyrimido[5,4-d]pyrimidin-4-yl]amino]phenyl]octa-3,5-dienamide is C=C(/C=C\C=C(/C)C(C)(C)C#N)C(=O)Nc1ccc(C)c(Nc2ncnc3cnc(N(C)C4CCOCC4)nc23)c1.
What is the InChIKey of (3Z,5E)-7-cyano-6,7-dimethyl-2-methylidene-N-[4-methyl-3-[[6-[methyl(oxan-4-yl)amino]pyrimido[5,4-d]pyrimidin-4-yl]amino]phenyl]octa-3,5-dienamide?
The InChIKey is LYVLQRBRLURMTA-MJSLOQDOSA-N. The full InChI is InChI=1S/C31H36N8O2/c1-20-10-11-23(36-29(40)21(2)8-7-9-22(3)31(4,5)18-32)16-25(20)37-28-27-26(34-19-35-28)17-33-30(38-27)39(6)24-12-14-41-15-13-24/h7-11,16-17,19,24H,2,12-15H2,1,3-6H3,(H,36,40)(H,34,35,37)/b8-7-,22-9+.
What are the key properties of (3Z,5E)-7-cyano-6,7-dimethyl-2-methylidene-N-[4-methyl-3-[[6-[methyl(oxan-4-yl)amino]pyrimido[5,4-d]pyrimidin-4-yl]amino]phenyl]octa-3,5-dienamide?
(3Z,5E)-7-cyano-6,7-dimethyl-2-methylidene-N-[4-methyl-3-[[6-[methyl(oxan-4-yl)amino]pyrimido[5,4-d]pyrimidin-4-yl]amino]phenyl]octa-3,5-dienamide has a molecular weight of 552.68 g/mol, XLogP of 5.63, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5E)-7-cyano-6,7-dimethyl-2-methylidene-N-[4-methyl-3-[[6-[methyl(oxan-4-yl)amino]pyrimido[5,4-d]pyrimidin-4-yl]amino]phenyl]octa-3,5-dienamide is sourced from PubChem (CID 129146841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).