2-[2-(4-fluorophenyl)ethenyl]-6-N-(5-methyl-1H-pyrazol-3-yl)-4-N-(oxan-4-yl)pyrimidine-4,6-diamine

C21H23FN6O — CID 90977357

IUPAC2-[2-(4-fluorophenyl)ethenyl]-6-N-(5-methyl-1H-pyrazol-3-yl)-4-N-(oxan-4-yl)pyrimidine-4,6-diamine
SMILESCc1cc(Nc2cc(NC3CCOCC3)nc(C=Cc3ccc(F)cc3)n2)n[nH]1
InChIInChI=1S/C21H23FN6O/c1-14-12-21(28-27-14)26-20-13-19(23-17-8-10-29-11-9-17)24-18(25-20)7-4-15-2-5-16(22)6-3-15/h2-7,12-13,17H,8-11H2,1H3,(H3,23,24,25,26,27,28)
InChIKeyWZTRNYLFXUCNGA-UHFFFAOYSA-N
MW394.45 g/mol
LogP4.15
Rot. Bonds6

About 2-[2-(4-fluorophenyl)ethenyl]-6-N-(5-methyl-1H-pyrazol-3-yl)-4-N-(oxan-4-yl)pyrimidine-4,6-diamine

2-[2-(4-fluorophenyl)ethenyl]-6-N-(5-methyl-1H-pyrazol-3-yl)-4-N-(oxan-4-yl)pyrimidine-4,6-diamine (PubChem CID 90977357) has the molecular formula C21H23FN6O and a molecular weight of 394.45 g/mol. Its IUPAC name is 2-[2-(4-fluorophenyl)ethenyl]-6-N-(5-methyl-1H-pyrazol-3-yl)-4-N-(oxan-4-yl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name2-[2-(4-fluorophenyl)ethenyl]-6-N-(5-methyl-1H-pyrazol-3-yl)-4-N-(oxan-4-yl)pyrimidine-4,6-diamine
PubChem CID90977357
Molecular FormulaC21H23FN6O
Molecular Weight394.45 g/mol
Exact Mass394.19
IUPAC Name2-[2-(4-fluorophenyl)ethenyl]-6-N-(5-methyl-1H-pyrazol-3-yl)-4-N-(oxan-4-yl)pyrimidine-4,6-diamine
SMILESCc1cc(Nc2cc(NC3CCOCC3)nc(C=Cc3ccc(F)cc3)n2)n[nH]1
InChIInChI=1S/C21H23FN6O/c1-14-12-21(28-27-14)26-20-13-19(23-17-8-10-29-11-9-17)24-18(25-20)7-4-15-2-5-16(22)6-3-15/h2-7,12-13,17H,8-11H2,1H3,(H3,23,24,25,26,27,28)
InChIKeyWZTRNYLFXUCNGA-UHFFFAOYSA-N
XLogP4.15
TPSA87.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-[2-(4-fluorophenyl)ethenyl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]-3-morpholin-4-ylpropanamide
CID 91020246
5-methyl-N-(oxan-4-yl)-1H-pyrazol-3-amine;hydrochloride
CID 67008553
2-(2,6-dimethylphenyl)-6-N-(5-methyl-1H-pyrazol-3-yl)-4-N-(oxan-4-yl)pyrimidine-4,6-diamine;molecular hydrogen
CID 159162136
6-[4-(4-fluorophenyl)piperazin-1-yl]-N-(5-methyl-1H-pyrazol-3-yl)-2-[(E)-2-phenylethenyl]pyrimidin-4-amine
CID 46219448
4-N-(5-methyl-1H-pyrazol-3-yl)-6-N-(2-morpholin-4-ylethyl)-2-(2-phenylethenyl)pyrimidine-4,6-diamine
CID 91499361
2-(1,3-benzodioxol-5-yl)-6-N-(5-methyl-1H-pyrazol-3-yl)-4-N-(oxan-4-yl)pyrimidine-4,6-diamine;molecular hydrogen
CID 161110844
N-(5-methyl-1H-pyrazol-3-yl)-6-(3-methylpyrrolidin-1-yl)-2-[(E)-2-phenylethenyl]pyrimidin-4-amine
CID 89062021
(1S,4R)-3-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[(E)-2-phenylethenyl]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 89366104
N-[4-[2-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]ethenyl]phenyl]cyclopropanesulfonamide
CID 91544778
1-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[(E)-2-phenylethenyl]pyrimidin-4-yl]azepan-4-ol
CID 143436235
4-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-yl-2-(2-phenylethenyl)pyrimidine-4,5-diamine
CID 66738881
6-(4,4-dimethylpiperazin-4-ium-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-(2-phenylethenyl)pyrimidin-4-amine
CID 91155794

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-fluorophenyl)ethenyl]-6-N-(5-methyl-1H-pyrazol-3-yl)-4-N-(oxan-4-yl)pyrimidine-4,6-diamine?
The IUPAC name of 2-[2-(4-fluorophenyl)ethenyl]-6-N-(5-methyl-1H-pyrazol-3-yl)-4-N-(oxan-4-yl)pyrimidine-4,6-diamine (CID 90977357) is 2-[2-(4-fluorophenyl)ethenyl]-6-N-(5-methyl-1H-pyrazol-3-yl)-4-N-(oxan-4-yl)pyrimidine-4,6-diamine.
What is the SMILES notation for 2-[2-(4-fluorophenyl)ethenyl]-6-N-(5-methyl-1H-pyrazol-3-yl)-4-N-(oxan-4-yl)pyrimidine-4,6-diamine?
The canonical SMILES for 2-[2-(4-fluorophenyl)ethenyl]-6-N-(5-methyl-1H-pyrazol-3-yl)-4-N-(oxan-4-yl)pyrimidine-4,6-diamine is Cc1cc(Nc2cc(NC3CCOCC3)nc(C=Cc3ccc(F)cc3)n2)n[nH]1.
What is the InChIKey of 2-[2-(4-fluorophenyl)ethenyl]-6-N-(5-methyl-1H-pyrazol-3-yl)-4-N-(oxan-4-yl)pyrimidine-4,6-diamine?
The InChIKey is WZTRNYLFXUCNGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN6O/c1-14-12-21(28-27-14)26-20-13-19(23-17-8-10-29-11-9-17)24-18(25-20)7-4-15-2-5-16(22)6-3-15/h2-7,12-13,17H,8-11H2,1H3,(H3,23,24,25,26,27,28).
What are the key properties of 2-[2-(4-fluorophenyl)ethenyl]-6-N-(5-methyl-1H-pyrazol-3-yl)-4-N-(oxan-4-yl)pyrimidine-4,6-diamine?
2-[2-(4-fluorophenyl)ethenyl]-6-N-(5-methyl-1H-pyrazol-3-yl)-4-N-(oxan-4-yl)pyrimidine-4,6-diamine has a molecular weight of 394.45 g/mol, XLogP of 4.15, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-fluorophenyl)ethenyl]-6-N-(5-methyl-1H-pyrazol-3-yl)-4-N-(oxan-4-yl)pyrimidine-4,6-diamine is sourced from PubChem (CID 90977357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).