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

C26H28N8O — CID 155804434

IUPACN-[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
SMILESCN1CCN(c2ccc(Nc3nccc(-c4c(-c5cccnc5)nn5c4COCC5)n3)cc2)CC1
InChIInChI=1S/C26H28N8O/c1-32-11-13-33(14-12-32)21-6-4-20(5-7-21)29-26-28-10-8-22(30-26)24-23-18-35-16-15-34(23)31-25(24)19-3-2-9-27-17-19/h2-10,17H,11-16,18H2,1H3,(H,28,29,30)
InChIKeyOCSGNUMYNBZDDW-UHFFFAOYSA-N
MW468.57 g/mol
LogP3.43
Rot. Bonds5

About 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

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 (PubChem CID 155804434) has the molecular formula C26H28N8O and a molecular weight of 468.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID155804434
Molecular FormulaC26H28N8O
Molecular Weight468.57 g/mol
Exact Mass468.24
IUPAC NameN-[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
SMILESCN1CCN(c2ccc(Nc3nccc(-c4c(-c5cccnc5)nn5c4COCC5)n3)cc2)CC1
InChIInChI=1S/C26H28N8O/c1-32-11-13-33(14-12-32)21-6-4-20(5-7-21)29-26-28-10-8-22(30-26)24-23-18-35-16-15-34(23)31-25(24)19-3-2-9-27-17-19/h2-10,17H,11-16,18H2,1H3,(H,28,29,30)
InChIKeyOCSGNUMYNBZDDW-UHFFFAOYSA-N
XLogP3.43
TPSA84.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.57
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-(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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1CCN(c2ccc(Nc3nccc(-c4c(-c5cccnc5)nn5c4COCC5)n3)cc2)CC1.
What is the InChIKey of 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?
The InChIKey is OCSGNUMYNBZDDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N8O/c1-32-11-13-33(14-12-32)21-6-4-20(5-7-21)29-26-28-10-8-22(30-26)24-23-18-35-16-15-34(23)31-25(24)19-3-2-9-27-17-19/h2-10,17H,11-16,18H2,1H3,(H,28,29,30).
What are the key properties of 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?
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 has a molecular weight of 468.57 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155804434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).