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

C29H35N7O4 — CID 154637077

IUPACN-(4-acetylphenyl)-4-[2-[4-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]piperazine-1-carboxamide
SMILESCC(=O)c1ccc(NC(=O)N2CCN(c3ccnc(Nc4ccc(OCCN5CCOCC5)cc4)n3)CC2)cc1
InChIInChI=1S/C29H35N7O4/c1-22(37)23-2-4-25(5-3-23)32-29(38)36-14-12-35(13-15-36)27-10-11-30-28(33-27)31-24-6-8-26(9-7-24)40-21-18-34-16-19-39-20-17-34/h2-11H,12-21H2,1H3,(H,32,38)(H,30,31,33)
InChIKeyIFBBFOJOLFXPKZ-UHFFFAOYSA-N
MW545.64 g/mol
LogP3.49
Rot. Bonds9

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

N-(4-acetylphenyl)-4-[2-[4-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]piperazine-1-carboxamide (PubChem CID 154637077) has the molecular formula C29H35N7O4 and a molecular weight of 545.64 g/mol. Its IUPAC name is N-(4-acetylphenyl)-4-[2-[4-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(4-acetylphenyl)-4-[2-[4-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]piperazine-1-carboxamide
PubChem CID154637077
Molecular FormulaC29H35N7O4
Molecular Weight545.64 g/mol
Exact Mass545.28
IUPAC NameN-(4-acetylphenyl)-4-[2-[4-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]piperazine-1-carboxamide
SMILESCC(=O)c1ccc(NC(=O)N2CCN(c3ccnc(Nc4ccc(OCCN5CCOCC5)cc4)n3)CC2)cc1
InChIInChI=1S/C29H35N7O4/c1-22(37)23-2-4-25(5-3-23)32-29(38)36-14-12-35(13-15-36)27-10-11-30-28(33-27)31-24-6-8-26(9-7-24)40-21-18-34-16-19-39-20-17-34/h2-11H,12-21H2,1H3,(H,32,38)(H,30,31,33)
InChIKeyIFBBFOJOLFXPKZ-UHFFFAOYSA-N
XLogP3.49
TPSA112.16 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.64
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-(4-acetylphenyl)-4-[2-[4-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]piperazine-1-carboxamide?
The IUPAC name of N-(4-acetylphenyl)-4-[2-[4-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]piperazine-1-carboxamide (CID 154637077) is N-(4-acetylphenyl)-4-[2-[4-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]piperazine-1-carboxamide.
What is the SMILES notation for N-(4-acetylphenyl)-4-[2-[4-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]piperazine-1-carboxamide?
The canonical SMILES for N-(4-acetylphenyl)-4-[2-[4-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]piperazine-1-carboxamide is CC(=O)c1ccc(NC(=O)N2CCN(c3ccnc(Nc4ccc(OCCN5CCOCC5)cc4)n3)CC2)cc1.
What is the InChIKey of N-(4-acetylphenyl)-4-[2-[4-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]piperazine-1-carboxamide?
The InChIKey is IFBBFOJOLFXPKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N7O4/c1-22(37)23-2-4-25(5-3-23)32-29(38)36-14-12-35(13-15-36)27-10-11-30-28(33-27)31-24-6-8-26(9-7-24)40-21-18-34-16-19-39-20-17-34/h2-11H,12-21H2,1H3,(H,32,38)(H,30,31,33).
What are the key properties of N-(4-acetylphenyl)-4-[2-[4-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]piperazine-1-carboxamide?
N-(4-acetylphenyl)-4-[2-[4-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]piperazine-1-carboxamide has a molecular weight of 545.64 g/mol, XLogP of 3.49, 9 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-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]piperazine-1-carboxamide is sourced from PubChem (CID 154637077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).