N-(4-dimethylphosphorylphenyl)-6-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]piperazin-1-yl]pyrimidin-4-amine

C23H30N5OP — CID 130370591

IUPACN-(4-dimethylphosphorylphenyl)-6-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]piperazin-1-yl]pyrimidin-4-amine
SMILESC=C/C(=C\C=C/C)N1CCN(c2cc(Nc3ccc(P(C)(C)=O)cc3)ncn2)CC1
InChIInChI=1S/C23H30N5OP/c1-5-7-8-20(6-2)27-13-15-28(16-14-27)23-17-22(24-18-25-23)26-19-9-11-21(12-10-19)30(3,4)29/h5-12,17-18H,2,13-16H2,1,3-4H3,(H,24,25,26)/b7-5-,20-8+
InChIKeyTVTPYPDNIRMPML-GPOYWNOFSA-N
MW423.50 g/mol
LogP4.24
Rot. Bonds7

About N-(4-dimethylphosphorylphenyl)-6-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]piperazin-1-yl]pyrimidin-4-amine

N-(4-dimethylphosphorylphenyl)-6-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]piperazin-1-yl]pyrimidin-4-amine (PubChem CID 130370591) has the molecular formula C23H30N5OP and a molecular weight of 423.50 g/mol. Its IUPAC name is N-(4-dimethylphosphorylphenyl)-6-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]piperazin-1-yl]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(4-dimethylphosphorylphenyl)-6-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]piperazin-1-yl]pyrimidin-4-amine
PubChem CID130370591
Molecular FormulaC23H30N5OP
Molecular Weight423.50 g/mol
Exact Mass423.22
IUPAC NameN-(4-dimethylphosphorylphenyl)-6-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]piperazin-1-yl]pyrimidin-4-amine
SMILESC=C/C(=C\C=C/C)N1CCN(c2cc(Nc3ccc(P(C)(C)=O)cc3)ncn2)CC1
InChIInChI=1S/C23H30N5OP/c1-5-7-8-20(6-2)27-13-15-28(16-14-27)23-17-22(24-18-25-23)26-19-9-11-21(12-10-19)30(3,4)29/h5-12,17-18H,2,13-16H2,1,3-4H3,(H,24,25,26)/b7-5-,20-8+
InChIKeyTVTPYPDNIRMPML-GPOYWNOFSA-N
XLogP4.24
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.50
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[6-(3,4-dimethylanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 112858450
1-[4-[6-(4-ethoxyanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 112858484
ethyl 4-[6-(4-acetylanilino)pyrimidin-4-yl]piperazine-1-carboxylate
CID 112862989
4-[[6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]amino]benzoic acid
CID 113192856
1-[4-[6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 112858519
N-(4-methylphenyl)-6-(4-phenylpiperazin-1-yl)pyrimidin-4-amine
CID 112862245
1-[4-[6-(3-bromoanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 112858514
N-(4-ethylphenyl)-6-(4-methylpiperazin-1-yl)pyrimidin-4-amine
CID 99968384
4-[6-(3,4-dimethylanilino)pyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112858278
[1-[6-(4-methylanilino)pyrimidin-4-yl]piperidin-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 53170560
ethyl 4-[[6-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoate
CID 112858175
1-N-phenyl-4-N-(6-pyrrolidin-1-ylpyrimidin-4-yl)benzene-1,4-diamine
CID 122282330

Frequently Asked Questions

What is the IUPAC name of N-(4-dimethylphosphorylphenyl)-6-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]piperazin-1-yl]pyrimidin-4-amine?
The IUPAC name of N-(4-dimethylphosphorylphenyl)-6-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]piperazin-1-yl]pyrimidin-4-amine (CID 130370591) is N-(4-dimethylphosphorylphenyl)-6-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]piperazin-1-yl]pyrimidin-4-amine.
What is the SMILES notation for N-(4-dimethylphosphorylphenyl)-6-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]piperazin-1-yl]pyrimidin-4-amine?
The canonical SMILES for N-(4-dimethylphosphorylphenyl)-6-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]piperazin-1-yl]pyrimidin-4-amine is C=C/C(=C\C=C/C)N1CCN(c2cc(Nc3ccc(P(C)(C)=O)cc3)ncn2)CC1.
What is the InChIKey of N-(4-dimethylphosphorylphenyl)-6-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]piperazin-1-yl]pyrimidin-4-amine?
The InChIKey is TVTPYPDNIRMPML-GPOYWNOFSA-N. The full InChI is InChI=1S/C23H30N5OP/c1-5-7-8-20(6-2)27-13-15-28(16-14-27)23-17-22(24-18-25-23)26-19-9-11-21(12-10-19)30(3,4)29/h5-12,17-18H,2,13-16H2,1,3-4H3,(H,24,25,26)/b7-5-,20-8+.
What are the key properties of N-(4-dimethylphosphorylphenyl)-6-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]piperazin-1-yl]pyrimidin-4-amine?
N-(4-dimethylphosphorylphenyl)-6-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]piperazin-1-yl]pyrimidin-4-amine has a molecular weight of 423.50 g/mol, XLogP of 4.24, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-dimethylphosphorylphenyl)-6-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]piperazin-1-yl]pyrimidin-4-amine is sourced from PubChem (CID 130370591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).