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

C21H22BrN7O2 — CID 71058230

IUPAC5-bromo-4-N-[5-(2,3-dihydrofuran-5-yl)-1H-pyrazol-3-yl]-2-N-(4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine
SMILESBrc1cnc(Nc2ccc(N3CCOCC3)cc2)nc1Nc1cc(C2=CCCO2)[nH]n1
InChIInChI=1S/C21H22BrN7O2/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/h2-6,12-13H,1,7-11H2,(H3,23,24,25,26,27,28)
InChIKeyJVWUEIYSQHOTIP-UHFFFAOYSA-N
MW484.36 g/mol
LogP4.05
Rot. Bonds6

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

5-bromo-4-N-[5-(2,3-dihydrofuran-5-yl)-1H-pyrazol-3-yl]-2-N-(4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine (PubChem CID 71058230) has the molecular formula C21H22BrN7O2 and a molecular weight of 484.36 g/mol. Its IUPAC name is 5-bromo-4-N-[5-(2,3-dihydrofuran-5-yl)-1H-pyrazol-3-yl]-2-N-(4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-bromo-4-N-[5-(2,3-dihydrofuran-5-yl)-1H-pyrazol-3-yl]-2-N-(4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine
PubChem CID71058230
Molecular FormulaC21H22BrN7O2
Molecular Weight484.36 g/mol
Exact Mass483.10
IUPAC Name5-bromo-4-N-[5-(2,3-dihydrofuran-5-yl)-1H-pyrazol-3-yl]-2-N-(4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine
SMILESBrc1cnc(Nc2ccc(N3CCOCC3)cc2)nc1Nc1cc(C2=CCCO2)[nH]n1
InChIInChI=1S/C21H22BrN7O2/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/h2-6,12-13H,1,7-11H2,(H3,23,24,25,26,27,28)
InChIKeyJVWUEIYSQHOTIP-UHFFFAOYSA-N
XLogP4.05
TPSA100.22 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.36
LogP ≤ 54.05
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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Related Compounds

5-bromo-4-N-[5-(cyclopropen-1-yl)-1H-pyrazol-3-yl]-2-N-(4-phenylmethoxyphenyl)pyrimidine-2,4-diamine
CID 143605460
5-bromo-2-N-[4-(4-ethylpiperazin-1-yl)phenyl]-4-N-(4-fluorophenyl)pyrimidine-2,4-diamine
CID 142899054
N-[4-[[5-bromo-4-(2-morpholin-4-ylanilino)pyrimidin-2-yl]amino]phenyl]acetamide
CID 10029643
3-bromo-5-chloro-N-(4-morpholin-4-ylphenyl)pyridin-2-amine
CID 114837087
4-N-(1,3-benzothiazol-5-yl)-5-bromo-2-N-[4-(4-ethylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 91036521
5-(3-bromo-4-ethoxyphenyl)-N-(4-morpholin-4-ylphenyl)-1H-1,2,4-triazol-3-amine
CID 17129729
N-(4-morpholin-4-ylphenyl)-[1,2,4]triazino[1,6-a]indol-2-amine
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4-N-cyclopentyl-2-N-(4-morpholin-4-ylphenyl)pyrimidine-2,4,5-triamine
CID 58786809
4-(1-bromoethenyl)-5-ethenyl-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine
CID 144797225
2-N-(4-morpholin-4-ylphenyl)-5-nitro-4-N-propan-2-ylpyrimidine-2,4-diamine
CID 70648277
4-N-cyclohexyl-5-fluoro-2-N-(4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine
CID 11710471
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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-N-[5-(2,3-dihydrofuran-5-yl)-1H-pyrazol-3-yl]-2-N-(4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 5-bromo-4-N-[5-(2,3-dihydrofuran-5-yl)-1H-pyrazol-3-yl]-2-N-(4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine (CID 71058230) is 5-bromo-4-N-[5-(2,3-dihydrofuran-5-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-(2,3-dihydrofuran-5-yl)-1H-pyrazol-3-yl]-2-N-(4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-bromo-4-N-[5-(2,3-dihydrofuran-5-yl)-1H-pyrazol-3-yl]-2-N-(4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine is Brc1cnc(Nc2ccc(N3CCOCC3)cc2)nc1Nc1cc(C2=CCCO2)[nH]n1.
What is the InChIKey of 5-bromo-4-N-[5-(2,3-dihydrofuran-5-yl)-1H-pyrazol-3-yl]-2-N-(4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine?
The InChIKey is JVWUEIYSQHOTIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrN7O2/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/h2-6,12-13H,1,7-11H2,(H3,23,24,25,26,27,28).
What are the key properties of 5-bromo-4-N-[5-(2,3-dihydrofuran-5-yl)-1H-pyrazol-3-yl]-2-N-(4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine?
5-bromo-4-N-[5-(2,3-dihydrofuran-5-yl)-1H-pyrazol-3-yl]-2-N-(4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine has a molecular weight of 484.36 g/mol, XLogP of 4.05, 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-(2,3-dihydrofuran-5-yl)-1H-pyrazol-3-yl]-2-N-(4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 71058230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).