5-bromo-4-N-[5-(furan-2-yl)-1H-pyrazol-3-yl]-2-N-(4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine

C21H20BrN7O2 — CID 11503962

IUPAC5-bromo-4-N-[5-(furan-2-yl)-1H-pyrazol-3-yl]-2-N-(4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine
SMILESBrc1cnc(Nc2ccc(N3CCOCC3)cc2)nc1Nc1cc(-c2ccco2)[nH]n1
InChIInChI=1S/C21H20BrN7O2/c22-16-13-23-21(24-14-3-5-15(6-4-14)29-7-10-30-11-8-29)26-20(16)25-19-12-17(27-28-19)18-2-1-9-31-18/h1-6,9,12-13H,7-8,10-11H2,(H3,23,24,25,26,27,28)
InChIKeyJIRPEYINJDNRHI-UHFFFAOYSA-N
MW482.34 g/mol
LogP4.55
Rot. Bonds6

About 5-bromo-4-N-[5-(furan-2-yl)-1H-pyrazol-3-yl]-2-N-(4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine

5-bromo-4-N-[5-(furan-2-yl)-1H-pyrazol-3-yl]-2-N-(4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine (PubChem CID 11503962) has the molecular formula C21H20BrN7O2 and a molecular weight of 482.34 g/mol. Its IUPAC name is 5-bromo-4-N-[5-(furan-2-yl)-1H-pyrazol-3-yl]-2-N-(4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-bromo-4-N-[5-(furan-2-yl)-1H-pyrazol-3-yl]-2-N-(4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine
PubChem CID11503962
Molecular FormulaC21H20BrN7O2
Molecular Weight482.34 g/mol
Exact Mass481.09
IUPAC Name5-bromo-4-N-[5-(furan-2-yl)-1H-pyrazol-3-yl]-2-N-(4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine
SMILESBrc1cnc(Nc2ccc(N3CCOCC3)cc2)nc1Nc1cc(-c2ccco2)[nH]n1
InChIInChI=1S/C21H20BrN7O2/c22-16-13-23-21(24-14-3-5-15(6-4-14)29-7-10-30-11-8-29)26-20(16)25-19-12-17(27-28-19)18-2-1-9-31-18/h1-6,9,12-13H,7-8,10-11H2,(H3,23,24,25,26,27,28)
InChIKeyJIRPEYINJDNRHI-UHFFFAOYSA-N
XLogP4.55
TPSA104.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.34
LogP ≤ 54.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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 5-bromo-4-N-[5-(furan-2-yl)-1H-pyrazol-3-yl]-2-N-(4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 5-bromo-4-N-[5-(furan-2-yl)-1H-pyrazol-3-yl]-2-N-(4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine (CID 11503962) is 5-bromo-4-N-[5-(furan-2-yl)-1H-pyrazol-3-yl]-2-N-(4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-bromo-4-N-[5-(furan-2-yl)-1H-pyrazol-3-yl]-2-N-(4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-bromo-4-N-[5-(furan-2-yl)-1H-pyrazol-3-yl]-2-N-(4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine is Brc1cnc(Nc2ccc(N3CCOCC3)cc2)nc1Nc1cc(-c2ccco2)[nH]n1.
What is the InChIKey of 5-bromo-4-N-[5-(furan-2-yl)-1H-pyrazol-3-yl]-2-N-(4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine?
The InChIKey is JIRPEYINJDNRHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrN7O2/c22-16-13-23-21(24-14-3-5-15(6-4-14)29-7-10-30-11-8-29)26-20(16)25-19-12-17(27-28-19)18-2-1-9-31-18/h1-6,9,12-13H,7-8,10-11H2,(H3,23,24,25,26,27,28).
What are the key properties of 5-bromo-4-N-[5-(furan-2-yl)-1H-pyrazol-3-yl]-2-N-(4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine?
5-bromo-4-N-[5-(furan-2-yl)-1H-pyrazol-3-yl]-2-N-(4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine has a molecular weight of 482.34 g/mol, XLogP of 4.55, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-N-[5-(furan-2-yl)-1H-pyrazol-3-yl]-2-N-(4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 11503962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).