1-[2-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-5-[(2Z)-4-methyl-1-methyliminopenta-2,4-dien-2-yl]pyrimidin-4-yl]piperidin-4-ol

C28H35N5O — CID 146245687

IUPAC1-[2-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-5-[(2Z)-4-methyl-1-methyliminopenta-2,4-dien-2-yl]pyrimidin-4-yl]piperidin-4-ol
SMILESC=C/C(=C\N(C)C)c1cccc(-c2ncc(C(=C/C(=C)C)/C=N/C)c(N3CCC(O)CC3)n2)c1
InChIInChI=1S/C28H35N5O/c1-7-21(19-32(5)6)22-9-8-10-23(16-22)27-30-18-26(24(17-29-4)15-20(2)3)28(31-27)33-13-11-25(34)12-14-33/h7-10,15-19,25,34H,1-2,11-14H2,3-6H3/b21-19+,24-15+,29-17+
InChIKeyNSIQTIVFPUDBMD-AQTGRQQESA-N
MW457.62 g/mol
LogP4.85
Rot. Bonds8

About 1-[2-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-5-[(2Z)-4-methyl-1-methyliminopenta-2,4-dien-2-yl]pyrimidin-4-yl]piperidin-4-ol

1-[2-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-5-[(2Z)-4-methyl-1-methyliminopenta-2,4-dien-2-yl]pyrimidin-4-yl]piperidin-4-ol (PubChem CID 146245687) has the molecular formula C28H35N5O and a molecular weight of 457.62 g/mol. Its IUPAC name is 1-[2-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-5-[(2Z)-4-methyl-1-methyliminopenta-2,4-dien-2-yl]pyrimidin-4-yl]piperidin-4-ol.

Molecular Properties

Compound Name1-[2-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-5-[(2Z)-4-methyl-1-methyliminopenta-2,4-dien-2-yl]pyrimidin-4-yl]piperidin-4-ol
PubChem CID146245687
Molecular FormulaC28H35N5O
Molecular Weight457.62 g/mol
Exact Mass457.28
IUPAC Name1-[2-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-5-[(2Z)-4-methyl-1-methyliminopenta-2,4-dien-2-yl]pyrimidin-4-yl]piperidin-4-ol
SMILESC=C/C(=C\N(C)C)c1cccc(-c2ncc(C(=C/C(=C)C)/C=N/C)c(N3CCC(O)CC3)n2)c1
InChIInChI=1S/C28H35N5O/c1-7-21(19-32(5)6)22-9-8-10-23(16-22)27-30-18-26(24(17-29-4)15-20(2)3)28(31-27)33-13-11-25(34)12-14-33/h7-10,15-19,25,34H,1-2,11-14H2,3-6H3/b21-19+,24-15+,29-17+
InChIKeyNSIQTIVFPUDBMD-AQTGRQQESA-N
XLogP4.85
TPSA64.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.62
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[2-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-5-[(2Z)-4-methyl-1-methyliminopenta-2,4-dien-2-yl]pyrimidin-4-yl]piperidin-4-ol with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-5-[(2Z)-4-methyl-1-methyliminopenta-2,4-dien-2-yl]pyrimidin-4-yl]piperidin-4-ol?
The IUPAC name of 1-[2-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-5-[(2Z)-4-methyl-1-methyliminopenta-2,4-dien-2-yl]pyrimidin-4-yl]piperidin-4-ol (CID 146245687) is 1-[2-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-5-[(2Z)-4-methyl-1-methyliminopenta-2,4-dien-2-yl]pyrimidin-4-yl]piperidin-4-ol.
What is the SMILES notation for 1-[2-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-5-[(2Z)-4-methyl-1-methyliminopenta-2,4-dien-2-yl]pyrimidin-4-yl]piperidin-4-ol?
The canonical SMILES for 1-[2-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-5-[(2Z)-4-methyl-1-methyliminopenta-2,4-dien-2-yl]pyrimidin-4-yl]piperidin-4-ol is C=C/C(=C\N(C)C)c1cccc(-c2ncc(C(=C/C(=C)C)/C=N/C)c(N3CCC(O)CC3)n2)c1.
What is the InChIKey of 1-[2-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-5-[(2Z)-4-methyl-1-methyliminopenta-2,4-dien-2-yl]pyrimidin-4-yl]piperidin-4-ol?
The InChIKey is NSIQTIVFPUDBMD-AQTGRQQESA-N. The full InChI is InChI=1S/C28H35N5O/c1-7-21(19-32(5)6)22-9-8-10-23(16-22)27-30-18-26(24(17-29-4)15-20(2)3)28(31-27)33-13-11-25(34)12-14-33/h7-10,15-19,25,34H,1-2,11-14H2,3-6H3/b21-19+,24-15+,29-17+.
What are the key properties of 1-[2-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-5-[(2Z)-4-methyl-1-methyliminopenta-2,4-dien-2-yl]pyrimidin-4-yl]piperidin-4-ol?
1-[2-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-5-[(2Z)-4-methyl-1-methyliminopenta-2,4-dien-2-yl]pyrimidin-4-yl]piperidin-4-ol has a molecular weight of 457.62 g/mol, XLogP of 4.85, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-5-[(2Z)-4-methyl-1-methyliminopenta-2,4-dien-2-yl]pyrimidin-4-yl]piperidin-4-ol is sourced from PubChem (CID 146245687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).