ethyl 4-[4-[[5-[3-[(diaminomethylidenecarbamoylamino)methyl]phenyl]pyrimidin-2-yl]amino]piperidin-1-yl]benzoate

C27H32N8O3 — CID 118132400

IUPACethyl 4-[4-[[5-[3-[(diaminomethylidenecarbamoylamino)methyl]phenyl]pyrimidin-2-yl]amino]piperidin-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2CCC(Nc3ncc(-c4cccc(CNC(=O)N=C(N)N)c4)cn3)CC2)cc1
InChIInChI=1S/C27H32N8O3/c1-2-38-24(36)19-6-8-23(9-7-19)35-12-10-22(11-13-35)33-26-30-16-21(17-31-26)20-5-3-4-18(14-20)15-32-27(37)34-25(28)29/h3-9,14,16-17,22H,2,10-13,15H2,1H3,(H,30,31,33)(H5,28,29,32,34,37)
InChIKeyUGPFFTBJHWEAET-UHFFFAOYSA-N
MW516.61 g/mol
LogP2.88
Rot. Bonds8

About ethyl 4-[4-[[5-[3-[(diaminomethylidenecarbamoylamino)methyl]phenyl]pyrimidin-2-yl]amino]piperidin-1-yl]benzoate

ethyl 4-[4-[[5-[3-[(diaminomethylidenecarbamoylamino)methyl]phenyl]pyrimidin-2-yl]amino]piperidin-1-yl]benzoate (PubChem CID 118132400) has the molecular formula C27H32N8O3 and a molecular weight of 516.61 g/mol. Its IUPAC name is ethyl 4-[4-[[5-[3-[(diaminomethylidenecarbamoylamino)methyl]phenyl]pyrimidin-2-yl]amino]piperidin-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[4-[[5-[3-[(diaminomethylidenecarbamoylamino)methyl]phenyl]pyrimidin-2-yl]amino]piperidin-1-yl]benzoate
PubChem CID118132400
Molecular FormulaC27H32N8O3
Molecular Weight516.61 g/mol
Exact Mass516.26
IUPAC Nameethyl 4-[4-[[5-[3-[(diaminomethylidenecarbamoylamino)methyl]phenyl]pyrimidin-2-yl]amino]piperidin-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2CCC(Nc3ncc(-c4cccc(CNC(=O)N=C(N)N)c4)cn3)CC2)cc1
InChIInChI=1S/C27H32N8O3/c1-2-38-24(36)19-6-8-23(9-7-19)35-12-10-22(11-13-35)33-26-30-16-21(17-31-26)20-5-3-4-18(14-20)15-32-27(37)34-25(28)29/h3-9,14,16-17,22H,2,10-13,15H2,1H3,(H,30,31,33)(H5,28,29,32,34,37)
InChIKeyUGPFFTBJHWEAET-UHFFFAOYSA-N
XLogP2.88
TPSA160.85 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.61
LogP ≤ 52.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze ethyl 4-[4-[[5-[3-[(diaminomethylidenecarbamoylamino)methyl]phenyl]pyrimidin-2-yl]amino]piperidin-1-yl]benzoate with MolForge

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Related Compounds

1-(diaminomethylidene)-3-[[3-[2-[[(1R,2R)-2-morpholin-4-ylcyclohexyl]amino]pyrimidin-5-yl]phenyl]methyl]urea
CID 118132550
4-[5-[3-[(diaminomethylidenecarbamoylamino)methyl]phenyl]pyrimidin-2-yl]piperazine-1-carboxamide
CID 118132495
ethyl 4-[[1-[5-[3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]pyrimidin-2-yl]piperidin-4-yl]amino]benzoate
CID 158868259
1-(diaminomethylidene)-3-[[3-[2-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-5-yl]phenyl]methyl]urea
CID 118132405
1-(diaminomethylidene)-3-[[3-[2-[3-(2-hydroxyethyl)piperidin-1-yl]pyrimidin-5-yl]phenyl]methyl]urea
CID 118132404
1-(diaminomethylidene)-3-[[3-[2-[4-(3-methoxyphenyl)-3-oxopiperazin-1-yl]pyrimidin-5-yl]phenyl]methyl]urea
CID 118132413
1-(diaminomethylidene)-3-[[3-[2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)pyrimidin-5-yl]phenyl]methyl]urea
CID 118132417
ethyl 3-[[1-(5-amino-2-pyridinyl)piperidin-4-yl]oxymethyl]benzoate
CID 67035861
tert-butyl (2S)-2-(phenylmethoxycarbonylamino)-3-[[4-[4-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoate
CID 91410448
ethyl 4-(4-methylsulfonyloxypiperidin-1-yl)benzoate
CID 86662015
3-[[[N'-methyl-N-[1-(4-methylphenyl)pyrrolidin-3-yl]carbamimidoyl]amino]methyl]benzamide
CID 111923861
ethyl 6-[[3-(1-methylpyrazol-4-yl)phenyl]methylamino]pyridine-3-carboxylate
CID 133411663

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[[5-[3-[(diaminomethylidenecarbamoylamino)methyl]phenyl]pyrimidin-2-yl]amino]piperidin-1-yl]benzoate?
The IUPAC name of ethyl 4-[4-[[5-[3-[(diaminomethylidenecarbamoylamino)methyl]phenyl]pyrimidin-2-yl]amino]piperidin-1-yl]benzoate (CID 118132400) is ethyl 4-[4-[[5-[3-[(diaminomethylidenecarbamoylamino)methyl]phenyl]pyrimidin-2-yl]amino]piperidin-1-yl]benzoate.
What is the SMILES notation for ethyl 4-[4-[[5-[3-[(diaminomethylidenecarbamoylamino)methyl]phenyl]pyrimidin-2-yl]amino]piperidin-1-yl]benzoate?
The canonical SMILES for ethyl 4-[4-[[5-[3-[(diaminomethylidenecarbamoylamino)methyl]phenyl]pyrimidin-2-yl]amino]piperidin-1-yl]benzoate is CCOC(=O)c1ccc(N2CCC(Nc3ncc(-c4cccc(CNC(=O)N=C(N)N)c4)cn3)CC2)cc1.
What is the InChIKey of ethyl 4-[4-[[5-[3-[(diaminomethylidenecarbamoylamino)methyl]phenyl]pyrimidin-2-yl]amino]piperidin-1-yl]benzoate?
The InChIKey is UGPFFTBJHWEAET-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N8O3/c1-2-38-24(36)19-6-8-23(9-7-19)35-12-10-22(11-13-35)33-26-30-16-21(17-31-26)20-5-3-4-18(14-20)15-32-27(37)34-25(28)29/h3-9,14,16-17,22H,2,10-13,15H2,1H3,(H,30,31,33)(H5,28,29,32,34,37).
What are the key properties of ethyl 4-[4-[[5-[3-[(diaminomethylidenecarbamoylamino)methyl]phenyl]pyrimidin-2-yl]amino]piperidin-1-yl]benzoate?
ethyl 4-[4-[[5-[3-[(diaminomethylidenecarbamoylamino)methyl]phenyl]pyrimidin-2-yl]amino]piperidin-1-yl]benzoate has a molecular weight of 516.61 g/mol, XLogP of 2.88, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[[5-[3-[(diaminomethylidenecarbamoylamino)methyl]phenyl]pyrimidin-2-yl]amino]piperidin-1-yl]benzoate is sourced from PubChem (CID 118132400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).