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

C25H25N7O2 — CID 162650802

IUPACN-(4-morpholin-4-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(N5CCOCC5)cc4)n2)COCC3)c1
InChIInChI=1S/C25H25N7O2/c1-2-18(16-26-8-1)24-23(22-17-34-15-12-32(22)30-24)21-7-9-27-25(29-21)28-19-3-5-20(6-4-19)31-10-13-33-14-11-31/h1-9,16H,10-15,17H2,(H,27,28,29)
InChIKeyKXEUDLKIGHWVDD-UHFFFAOYSA-N
MW455.52 g/mol
LogP3.51
Rot. Bonds5

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

N-(4-morpholin-4-ylphenyl)-4-(2-pyridin-3-yl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)pyrimidin-2-amine (PubChem CID 162650802) has the molecular formula C25H25N7O2 and a molecular weight of 455.52 g/mol. Its IUPAC name is N-(4-morpholin-4-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-morpholin-4-ylphenyl)-4-(2-pyridin-3-yl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)pyrimidin-2-amine
PubChem CID162650802
Molecular FormulaC25H25N7O2
Molecular Weight455.52 g/mol
Exact Mass455.21
IUPAC NameN-(4-morpholin-4-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(N5CCOCC5)cc4)n2)COCC3)c1
InChIInChI=1S/C25H25N7O2/c1-2-18(16-26-8-1)24-23(22-17-34-15-12-32(22)30-24)21-7-9-27-25(29-21)28-19-3-5-20(6-4-19)31-10-13-33-14-11-31/h1-9,16H,10-15,17H2,(H,27,28,29)
InChIKeyKXEUDLKIGHWVDD-UHFFFAOYSA-N
XLogP3.51
TPSA90.22 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.52
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-(4-morpholin-4-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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Frequently Asked Questions

What is the IUPAC name of N-(4-morpholin-4-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-morpholin-4-ylphenyl)-4-(2-pyridin-3-yl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)pyrimidin-2-amine (CID 162650802) is N-(4-morpholin-4-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-morpholin-4-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-morpholin-4-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(N5CCOCC5)cc4)n2)COCC3)c1.
What is the InChIKey of N-(4-morpholin-4-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 KXEUDLKIGHWVDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N7O2/c1-2-18(16-26-8-1)24-23(22-17-34-15-12-32(22)30-24)21-7-9-27-25(29-21)28-19-3-5-20(6-4-19)31-10-13-33-14-11-31/h1-9,16H,10-15,17H2,(H,27,28,29).
What are the key properties of N-(4-morpholin-4-ylphenyl)-4-(2-pyridin-3-yl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)pyrimidin-2-amine?
N-(4-morpholin-4-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 455.52 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-morpholin-4-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 162650802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).