1-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazin-1-yl]-2-(4-propan-2-yloxyphenyl)ethanone

C29H36N6O3 — CID 167539559

IUPAC1-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazin-1-yl]-2-(4-propan-2-yloxyphenyl)ethanone
SMILESCC(C)Oc1ccc(CC(=O)N2CCN(c3ccnc(Nc4ccc(N5CCOCC5)cc4)n3)CC2)cc1
InChIInChI=1S/C29H36N6O3/c1-22(2)38-26-9-3-23(4-10-26)21-28(36)35-15-13-34(14-16-35)27-11-12-30-29(32-27)31-24-5-7-25(8-6-24)33-17-19-37-20-18-33/h3-12,22H,13-21H2,1-2H3,(H,30,31,32)
InChIKeyAZMIPTBIYMOASN-UHFFFAOYSA-N
MW516.65 g/mol
LogP3.74
Rot. Bonds8

About 1-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazin-1-yl]-2-(4-propan-2-yloxyphenyl)ethanone

1-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazin-1-yl]-2-(4-propan-2-yloxyphenyl)ethanone (PubChem CID 167539559) has the molecular formula C29H36N6O3 and a molecular weight of 516.65 g/mol. Its IUPAC name is 1-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazin-1-yl]-2-(4-propan-2-yloxyphenyl)ethanone.

Molecular Properties

Compound Name1-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazin-1-yl]-2-(4-propan-2-yloxyphenyl)ethanone
PubChem CID167539559
Molecular FormulaC29H36N6O3
Molecular Weight516.65 g/mol
Exact Mass516.28
IUPAC Name1-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazin-1-yl]-2-(4-propan-2-yloxyphenyl)ethanone
SMILESCC(C)Oc1ccc(CC(=O)N2CCN(c3ccnc(Nc4ccc(N5CCOCC5)cc4)n3)CC2)cc1
InChIInChI=1S/C29H36N6O3/c1-22(2)38-26-9-3-23(4-10-26)21-28(36)35-15-13-34(14-16-35)27-11-12-30-29(32-27)31-24-5-7-25(8-6-24)33-17-19-37-20-18-33/h3-12,22H,13-21H2,1-2H3,(H,30,31,32)
InChIKeyAZMIPTBIYMOASN-UHFFFAOYSA-N
XLogP3.74
TPSA83.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.65
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[2-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]phenyl]acetamide
CID 167653626
2-(4-fluorophenyl)-1-[4-(4-propan-2-yloxyphenyl)piperazin-1-yl]ethanone
CID 113077726
N-(2-acetylphenyl)-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazine-1-carboxamide
CID 155556296
methyl 4-[(4-morpholin-4-ylpyrimidin-2-yl)amino]benzoate
CID 112886492
2-(4-acetylphenyl)-1-[4-[5-amino-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 167577161
2-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]acetamide
CID 154271986
N-(2-morpholin-4-ylethyl)-2-(4-propan-2-yloxyanilino)pyrimidine-4-carboxamide
CID 109301644
N-[4-(3-chloropropoxy)phenyl]-4-morpholin-4-ylpyrimidin-2-amine
CID 142745789
1-[4-[2-(4-phenoxyanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 112888936
N-(2-carbamoylphenyl)-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazine-1-carboxamide
CID 155549553
2-phenoxy-1-[4-(4-propan-2-yloxyphenyl)piperazin-1-yl]ethanone
CID 113077730
4-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112888637

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazin-1-yl]-2-(4-propan-2-yloxyphenyl)ethanone?
The IUPAC name of 1-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazin-1-yl]-2-(4-propan-2-yloxyphenyl)ethanone (CID 167539559) is 1-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazin-1-yl]-2-(4-propan-2-yloxyphenyl)ethanone.
What is the SMILES notation for 1-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazin-1-yl]-2-(4-propan-2-yloxyphenyl)ethanone?
The canonical SMILES for 1-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazin-1-yl]-2-(4-propan-2-yloxyphenyl)ethanone is CC(C)Oc1ccc(CC(=O)N2CCN(c3ccnc(Nc4ccc(N5CCOCC5)cc4)n3)CC2)cc1.
What is the InChIKey of 1-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazin-1-yl]-2-(4-propan-2-yloxyphenyl)ethanone?
The InChIKey is AZMIPTBIYMOASN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N6O3/c1-22(2)38-26-9-3-23(4-10-26)21-28(36)35-15-13-34(14-16-35)27-11-12-30-29(32-27)31-24-5-7-25(8-6-24)33-17-19-37-20-18-33/h3-12,22H,13-21H2,1-2H3,(H,30,31,32).
What are the key properties of 1-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazin-1-yl]-2-(4-propan-2-yloxyphenyl)ethanone?
1-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazin-1-yl]-2-(4-propan-2-yloxyphenyl)ethanone has a molecular weight of 516.65 g/mol, XLogP of 3.74, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazin-1-yl]-2-(4-propan-2-yloxyphenyl)ethanone is sourced from PubChem (CID 167539559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).