methyl 4-[[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazine-1-carbonyl]amino]benzoate

C27H31N7O4 — CID 154637081

IUPACmethyl 4-[[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazine-1-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)N2CCN(c3ccnc(Nc4ccc(N5CCOCC5)cc4)n3)CC2)cc1
InChIInChI=1S/C27H31N7O4/c1-37-25(35)20-2-4-22(5-3-20)30-27(36)34-14-12-33(13-15-34)24-10-11-28-26(31-24)29-21-6-8-23(9-7-21)32-16-18-38-19-17-32/h2-11H,12-19H2,1H3,(H,30,36)(H,28,29,31)
InChIKeyAINOUIILAVDHAZ-UHFFFAOYSA-N
MW517.59 g/mol
LogP3.20
Rot. Bonds6

About methyl 4-[[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazine-1-carbonyl]amino]benzoate

methyl 4-[[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazine-1-carbonyl]amino]benzoate (PubChem CID 154637081) has the molecular formula C27H31N7O4 and a molecular weight of 517.59 g/mol. Its IUPAC name is methyl 4-[[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazine-1-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazine-1-carbonyl]amino]benzoate
PubChem CID154637081
Molecular FormulaC27H31N7O4
Molecular Weight517.59 g/mol
Exact Mass517.24
IUPAC Namemethyl 4-[[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazine-1-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)N2CCN(c3ccnc(Nc4ccc(N5CCOCC5)cc4)n3)CC2)cc1
InChIInChI=1S/C27H31N7O4/c1-37-25(35)20-2-4-22(5-3-20)30-27(36)34-14-12-33(13-15-34)24-10-11-28-26(31-24)29-21-6-8-23(9-7-21)32-16-18-38-19-17-32/h2-11H,12-19H2,1H3,(H,30,36)(H,28,29,31)
InChIKeyAINOUIILAVDHAZ-UHFFFAOYSA-N
XLogP3.20
TPSA112.16 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.59
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazine-1-carbonyl]amino]benzoate?
The IUPAC name of methyl 4-[[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazine-1-carbonyl]amino]benzoate (CID 154637081) is methyl 4-[[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazine-1-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazine-1-carbonyl]amino]benzoate?
The canonical SMILES for methyl 4-[[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazine-1-carbonyl]amino]benzoate is COC(=O)c1ccc(NC(=O)N2CCN(c3ccnc(Nc4ccc(N5CCOCC5)cc4)n3)CC2)cc1.
What is the InChIKey of methyl 4-[[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazine-1-carbonyl]amino]benzoate?
The InChIKey is AINOUIILAVDHAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N7O4/c1-37-25(35)20-2-4-22(5-3-20)30-27(36)34-14-12-33(13-15-34)24-10-11-28-26(31-24)29-21-6-8-23(9-7-21)32-16-18-38-19-17-32/h2-11H,12-19H2,1H3,(H,30,36)(H,28,29,31).
What are the key properties of methyl 4-[[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazine-1-carbonyl]amino]benzoate?
methyl 4-[[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazine-1-carbonyl]amino]benzoate has a molecular weight of 517.59 g/mol, XLogP of 3.20, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazine-1-carbonyl]amino]benzoate is sourced from PubChem (CID 154637081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).