N-(4-acetylphenyl)-4-[2-[4-(3-morpholin-4-ylpropoxy)anilino]pyrimidin-4-yl]piperazine-1-carboxamide

C30H37N7O4 — CID 154637068

IUPACN-(4-acetylphenyl)-4-[2-[4-(3-morpholin-4-ylpropoxy)anilino]pyrimidin-4-yl]piperazine-1-carboxamide
SMILESCC(=O)c1ccc(NC(=O)N2CCN(c3ccnc(Nc4ccc(OCCCN5CCOCC5)cc4)n3)CC2)cc1
InChIInChI=1S/C30H37N7O4/c1-23(38)24-3-5-26(6-4-24)33-30(39)37-16-14-36(15-17-37)28-11-12-31-29(34-28)32-25-7-9-27(10-8-25)41-20-2-13-35-18-21-40-22-19-35/h3-12H,2,13-22H2,1H3,(H,33,39)(H,31,32,34)
InChIKeyKLBWXIVDDOOUQV-UHFFFAOYSA-N
MW559.67 g/mol
LogP3.88
Rot. Bonds10

About N-(4-acetylphenyl)-4-[2-[4-(3-morpholin-4-ylpropoxy)anilino]pyrimidin-4-yl]piperazine-1-carboxamide

N-(4-acetylphenyl)-4-[2-[4-(3-morpholin-4-ylpropoxy)anilino]pyrimidin-4-yl]piperazine-1-carboxamide (PubChem CID 154637068) has the molecular formula C30H37N7O4 and a molecular weight of 559.67 g/mol. Its IUPAC name is N-(4-acetylphenyl)-4-[2-[4-(3-morpholin-4-ylpropoxy)anilino]pyrimidin-4-yl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(4-acetylphenyl)-4-[2-[4-(3-morpholin-4-ylpropoxy)anilino]pyrimidin-4-yl]piperazine-1-carboxamide
PubChem CID154637068
Molecular FormulaC30H37N7O4
Molecular Weight559.67 g/mol
Exact Mass559.29
IUPAC NameN-(4-acetylphenyl)-4-[2-[4-(3-morpholin-4-ylpropoxy)anilino]pyrimidin-4-yl]piperazine-1-carboxamide
SMILESCC(=O)c1ccc(NC(=O)N2CCN(c3ccnc(Nc4ccc(OCCCN5CCOCC5)cc4)n3)CC2)cc1
InChIInChI=1S/C30H37N7O4/c1-23(38)24-3-5-26(6-4-24)33-30(39)37-16-14-36(15-17-37)28-11-12-31-29(34-28)32-25-7-9-27(10-8-25)41-20-2-13-35-18-21-40-22-19-35/h3-12H,2,13-22H2,1H3,(H,33,39)(H,31,32,34)
InChIKeyKLBWXIVDDOOUQV-UHFFFAOYSA-N
XLogP3.88
TPSA112.16 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.67
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-acetylphenyl)-4-[2-[4-(3-morpholin-4-ylpropoxy)anilino]pyrimidin-4-yl]piperazine-1-carboxamide?
The IUPAC name of N-(4-acetylphenyl)-4-[2-[4-(3-morpholin-4-ylpropoxy)anilino]pyrimidin-4-yl]piperazine-1-carboxamide (CID 154637068) is N-(4-acetylphenyl)-4-[2-[4-(3-morpholin-4-ylpropoxy)anilino]pyrimidin-4-yl]piperazine-1-carboxamide.
What is the SMILES notation for N-(4-acetylphenyl)-4-[2-[4-(3-morpholin-4-ylpropoxy)anilino]pyrimidin-4-yl]piperazine-1-carboxamide?
The canonical SMILES for N-(4-acetylphenyl)-4-[2-[4-(3-morpholin-4-ylpropoxy)anilino]pyrimidin-4-yl]piperazine-1-carboxamide is CC(=O)c1ccc(NC(=O)N2CCN(c3ccnc(Nc4ccc(OCCCN5CCOCC5)cc4)n3)CC2)cc1.
What is the InChIKey of N-(4-acetylphenyl)-4-[2-[4-(3-morpholin-4-ylpropoxy)anilino]pyrimidin-4-yl]piperazine-1-carboxamide?
The InChIKey is KLBWXIVDDOOUQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N7O4/c1-23(38)24-3-5-26(6-4-24)33-30(39)37-16-14-36(15-17-37)28-11-12-31-29(34-28)32-25-7-9-27(10-8-25)41-20-2-13-35-18-21-40-22-19-35/h3-12H,2,13-22H2,1H3,(H,33,39)(H,31,32,34).
What are the key properties of N-(4-acetylphenyl)-4-[2-[4-(3-morpholin-4-ylpropoxy)anilino]pyrimidin-4-yl]piperazine-1-carboxamide?
N-(4-acetylphenyl)-4-[2-[4-(3-morpholin-4-ylpropoxy)anilino]pyrimidin-4-yl]piperazine-1-carboxamide has a molecular weight of 559.67 g/mol, XLogP of 3.88, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetylphenyl)-4-[2-[4-(3-morpholin-4-ylpropoxy)anilino]pyrimidin-4-yl]piperazine-1-carboxamide is sourced from PubChem (CID 154637068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).