N-(4-piperazin-1-ylphenyl)-4-(2-pyridin-3-yl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)pyrimidin-2-amine

C25H26N8O — CID 162648151

IUPACN-(4-piperazin-1-ylphenyl)-4-(2-pyridin-3-yl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)pyrimidin-2-amine
SMILESc1cncc(-c2nn3c(c2-c2ccnc(Nc4ccc(N5CCNCC5)cc4)n2)COCC3)c1
InChIInChI=1S/C25H26N8O/c1-2-18(16-27-8-1)24-23(22-17-34-15-14-33(22)31-24)21-7-9-28-25(30-21)29-19-3-5-20(6-4-19)32-12-10-26-11-13-32/h1-9,16,26H,10-15,17H2,(H,28,29,30)
InChIKeyRYEQWBMBRPHADN-UHFFFAOYSA-N
MW454.54 g/mol
LogP3.09
Rot. Bonds5

About N-(4-piperazin-1-ylphenyl)-4-(2-pyridin-3-yl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)pyrimidin-2-amine

N-(4-piperazin-1-ylphenyl)-4-(2-pyridin-3-yl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)pyrimidin-2-amine (PubChem CID 162648151) has the molecular formula C25H26N8O and a molecular weight of 454.54 g/mol. Its IUPAC name is N-(4-piperazin-1-ylphenyl)-4-(2-pyridin-3-yl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-(4-piperazin-1-ylphenyl)-4-(2-pyridin-3-yl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)pyrimidin-2-amine
PubChem CID162648151
Molecular FormulaC25H26N8O
Molecular Weight454.54 g/mol
Exact Mass454.22
IUPAC NameN-(4-piperazin-1-ylphenyl)-4-(2-pyridin-3-yl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)pyrimidin-2-amine
SMILESc1cncc(-c2nn3c(c2-c2ccnc(Nc4ccc(N5CCNCC5)cc4)n2)COCC3)c1
InChIInChI=1S/C25H26N8O/c1-2-18(16-27-8-1)24-23(22-17-34-15-14-33(22)31-24)21-7-9-28-25(30-21)29-19-3-5-20(6-4-19)32-12-10-26-11-13-32/h1-9,16,26H,10-15,17H2,(H,28,29,30)
InChIKeyRYEQWBMBRPHADN-UHFFFAOYSA-N
XLogP3.09
TPSA93.02 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.54
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-(4-piperazin-1-ylphenyl)-4-(2-pyridin-3-yl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)pyrimidin-2-amine with MolForge

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Related Compounds

N-[4-(4-methylpiperazin-1-yl)phenyl]-4-(2-pyridin-3-yl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)pyrimidin-2-amine
CID 155804434
US10954216, Example 15
CID 142395452
4-(6-isopropoxypyrazolo[1,5-b]pyridazin-3-yl)-N-(4-(4-methylpiperazin-1-yl)phenyl)pyrimidin-2-amine
CID 10310395
2-[3-(3-Methoxy-5-methylphenyl)-4-[6-(2-morpholin-4-ylethylamino)-2-pyridin-3-ylpyrimidin-4-yl]pyrazol-1-yl]acetonitrile
CID 118726564
US20240025922, Example 187
CID 170324894
6-(6-Phenylmethoxypyrazin-2-yl)-1-(6-piperazin-1-yl-2-pyridinyl)pyrazolo[4,3-c]pyridine
CID 72714861
6-(5-(oxetan-3-yl)pyridin-3-yl)-1-(6-(piperazin-1-yl)pyridin-2-yl)-1H-pyrazolo[4,3-c]pyridine
CID 86707029
1-[6-(3-Methoxypiperidin-3-yl)-2-pyridinyl]-6-(6-methylpyrazin-2-yl)pyrazolo[4,3-c]pyridine
CID 89914593
3-[[4-[2-(Methoxymethyl)pyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-yl]amino]benzonitrile
CID 155528401
4-(6-morpholin-4-ylpyrazolo[1,5-b]pyridazin-3-yl)-N-pyridin-3-ylpyrimidin-2-amine
CID 155565334
N-[4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]-4-(2-pyridin-3-yl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)pyrimidin-2-amine
CID 162649821
N-(4-methoxyphenyl)-4-(2-pyridin-3-yl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)pyrimidin-2-amine
CID 162650701

Frequently Asked Questions

What is the IUPAC name of N-(4-piperazin-1-ylphenyl)-4-(2-pyridin-3-yl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)pyrimidin-2-amine?
The IUPAC name of N-(4-piperazin-1-ylphenyl)-4-(2-pyridin-3-yl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)pyrimidin-2-amine (CID 162648151) is N-(4-piperazin-1-ylphenyl)-4-(2-pyridin-3-yl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)pyrimidin-2-amine.
What is the SMILES notation for N-(4-piperazin-1-ylphenyl)-4-(2-pyridin-3-yl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)pyrimidin-2-amine?
The canonical SMILES for N-(4-piperazin-1-ylphenyl)-4-(2-pyridin-3-yl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)pyrimidin-2-amine is c1cncc(-c2nn3c(c2-c2ccnc(Nc4ccc(N5CCNCC5)cc4)n2)COCC3)c1.
What is the InChIKey of N-(4-piperazin-1-ylphenyl)-4-(2-pyridin-3-yl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)pyrimidin-2-amine?
The InChIKey is RYEQWBMBRPHADN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N8O/c1-2-18(16-27-8-1)24-23(22-17-34-15-14-33(22)31-24)21-7-9-28-25(30-21)29-19-3-5-20(6-4-19)32-12-10-26-11-13-32/h1-9,16,26H,10-15,17H2,(H,28,29,30).
What are the key properties of N-(4-piperazin-1-ylphenyl)-4-(2-pyridin-3-yl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)pyrimidin-2-amine?
N-(4-piperazin-1-ylphenyl)-4-(2-pyridin-3-yl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)pyrimidin-2-amine has a molecular weight of 454.54 g/mol, XLogP of 3.09, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-piperazin-1-ylphenyl)-4-(2-pyridin-3-yl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)pyrimidin-2-amine is sourced from PubChem (CID 162648151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).