N-(4-carbamoylphenyl)-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazine-1-carboxamide

C26H30N8O3 — CID 154637067

IUPACN-(4-carbamoylphenyl)-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazine-1-carboxamide
SMILESNC(=O)c1ccc(NC(=O)N2CCN(c3ccnc(Nc4ccc(N5CCOCC5)cc4)n3)CC2)cc1
InChIInChI=1S/C26H30N8O3/c27-24(35)19-1-3-21(4-2-19)30-26(36)34-13-11-33(12-14-34)23-9-10-28-25(31-23)29-20-5-7-22(8-6-20)32-15-17-37-18-16-32/h1-10H,11-18H2,(H2,27,35)(H,30,36)(H,28,29,31)
InChIKeyZOVLJEAXHUQADE-UHFFFAOYSA-N
MW502.58 g/mol
LogP2.51
Rot. Bonds6

About N-(4-carbamoylphenyl)-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazine-1-carboxamide

N-(4-carbamoylphenyl)-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazine-1-carboxamide (PubChem CID 154637067) has the molecular formula C26H30N8O3 and a molecular weight of 502.58 g/mol. Its IUPAC name is N-(4-carbamoylphenyl)-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(4-carbamoylphenyl)-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazine-1-carboxamide
PubChem CID154637067
Molecular FormulaC26H30N8O3
Molecular Weight502.58 g/mol
Exact Mass502.24
IUPAC NameN-(4-carbamoylphenyl)-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazine-1-carboxamide
SMILESNC(=O)c1ccc(NC(=O)N2CCN(c3ccnc(Nc4ccc(N5CCOCC5)cc4)n3)CC2)cc1
InChIInChI=1S/C26H30N8O3/c27-24(35)19-1-3-21(4-2-19)30-26(36)34-13-11-33(12-14-34)23-9-10-28-25(31-23)29-20-5-7-22(8-6-20)32-15-17-37-18-16-32/h1-10H,11-18H2,(H2,27,35)(H,30,36)(H,28,29,31)
InChIKeyZOVLJEAXHUQADE-UHFFFAOYSA-N
XLogP2.51
TPSA128.95 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.58
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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 N-(4-carbamoylphenyl)-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazine-1-carboxamide?
The IUPAC name of N-(4-carbamoylphenyl)-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazine-1-carboxamide (CID 154637067) is N-(4-carbamoylphenyl)-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazine-1-carboxamide.
What is the SMILES notation for N-(4-carbamoylphenyl)-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazine-1-carboxamide?
The canonical SMILES for N-(4-carbamoylphenyl)-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazine-1-carboxamide is NC(=O)c1ccc(NC(=O)N2CCN(c3ccnc(Nc4ccc(N5CCOCC5)cc4)n3)CC2)cc1.
What is the InChIKey of N-(4-carbamoylphenyl)-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazine-1-carboxamide?
The InChIKey is ZOVLJEAXHUQADE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N8O3/c27-24(35)19-1-3-21(4-2-19)30-26(36)34-13-11-33(12-14-34)23-9-10-28-25(31-23)29-20-5-7-22(8-6-20)32-15-17-37-18-16-32/h1-10H,11-18H2,(H2,27,35)(H,30,36)(H,28,29,31).
What are the key properties of N-(4-carbamoylphenyl)-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazine-1-carboxamide?
N-(4-carbamoylphenyl)-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazine-1-carboxamide has a molecular weight of 502.58 g/mol, XLogP of 2.51, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-carbamoylphenyl)-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazine-1-carboxamide is sourced from PubChem (CID 154637067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).