4-amino-2-[[5-(3-ethyl-5-fluorophenyl)-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]phenol

C22H22FN7O — CID 163281456

IUPAC4-amino-2-[[5-(3-ethyl-5-fluorophenyl)-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]phenol
SMILESCCc1cc(F)cc(-c2cnc(Nc3cnn(C)c3)nc2Nc2cc(N)ccc2O)c1
InChIInChI=1S/C22H22FN7O/c1-3-13-6-14(8-15(23)7-13)18-11-25-22(27-17-10-26-30(2)12-17)29-21(18)28-19-9-16(24)4-5-20(19)31/h4-12,31H,3,24H2,1-2H3,(H2,25,27,28,29)
InChIKeyVZNRPNDGQSMZRV-UHFFFAOYSA-N
MW419.46 g/mol
LogP4.35
Rot. Bonds6

About 4-amino-2-[[5-(3-ethyl-5-fluorophenyl)-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]phenol

4-amino-2-[[5-(3-ethyl-5-fluorophenyl)-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]phenol (PubChem CID 163281456) has the molecular formula C22H22FN7O and a molecular weight of 419.46 g/mol. Its IUPAC name is 4-amino-2-[[5-(3-ethyl-5-fluorophenyl)-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]phenol.

Molecular Properties

Compound Name4-amino-2-[[5-(3-ethyl-5-fluorophenyl)-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]phenol
PubChem CID163281456
Molecular FormulaC22H22FN7O
Molecular Weight419.46 g/mol
Exact Mass419.19
IUPAC Name4-amino-2-[[5-(3-ethyl-5-fluorophenyl)-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]phenol
SMILESCCc1cc(F)cc(-c2cnc(Nc3cnn(C)c3)nc2Nc2cc(N)ccc2O)c1
InChIInChI=1S/C22H22FN7O/c1-3-13-6-14(8-15(23)7-13)18-11-25-22(27-17-10-26-30(2)12-17)29-21(18)28-19-9-16(24)4-5-20(19)31/h4-12,31H,3,24H2,1-2H3,(H2,25,27,28,29)
InChIKeyVZNRPNDGQSMZRV-UHFFFAOYSA-N
XLogP4.35
TPSA113.91 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 54.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

N-[3-fluoro-5-[[2-[(1-methylpyrazol-4-yl)amino]-5-[4-(2,2,2-trifluoroethyl)phenyl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 163281182
5-(3-fluoro-5-methoxyphenyl)-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine
CID 163281294
4-N-(5-amino-2-fluorophenyl)-2-N-(1-methylpyrazol-4-yl)-5-(1-methylpyrrolidin-3-yl)pyrimidine-2,4-diamine
CID 163280745
4-N-(3-aminophenyl)-5-fluoro-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine
CID 163280558
2-[3-[[5-(4-bromophenyl)-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-4-fluorophenyl]prop-2-enamide
CID 175941649
2-N-[(E)-1-amino-3-methyliminoprop-1-en-2-yl]-4-N-[5-(buta-1,3-dien-2-ylamino)-2-fluorophenyl]-5-(3-ethyl-5-fluorophenyl)pyrimidine-2,4-diamine
CID 163281315
2-chloro-N-[4-fluoro-3-[[2-[(1-methylpyrazol-4-yl)amino]-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]phenyl]acetamide
CID 163280911
5-methyl-2-N-(1-methylpyrazol-4-yl)-4-N-[(2,3,5-trifluorophenyl)methyl]pyrimidine-2,4-diamine
CID 72706416
N-[3-[[5-(3-bromo-4-fluorophenyl)-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-4-fluorophenyl]prop-2-enamide
CID 163281428
(E)-N-[3-[[5-(4-bromo-3,5-difluorophenyl)-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-4-fluorophenyl]-4-(dimethylamino)but-2-enamide
CID 163281450
N-[3-[[5-(4-chloro-3-fluorophenyl)-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-4-fluorophenyl]prop-2-enamide
CID 163281298
N-[4-fluoro-3-[[2-[(1-methylpyrazol-4-yl)amino]-5-(2-methyl-4-pyridinyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 163280854

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[[5-(3-ethyl-5-fluorophenyl)-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]phenol?
The IUPAC name of 4-amino-2-[[5-(3-ethyl-5-fluorophenyl)-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]phenol (CID 163281456) is 4-amino-2-[[5-(3-ethyl-5-fluorophenyl)-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]phenol.
What is the SMILES notation for 4-amino-2-[[5-(3-ethyl-5-fluorophenyl)-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]phenol?
The canonical SMILES for 4-amino-2-[[5-(3-ethyl-5-fluorophenyl)-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]phenol is CCc1cc(F)cc(-c2cnc(Nc3cnn(C)c3)nc2Nc2cc(N)ccc2O)c1.
What is the InChIKey of 4-amino-2-[[5-(3-ethyl-5-fluorophenyl)-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]phenol?
The InChIKey is VZNRPNDGQSMZRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN7O/c1-3-13-6-14(8-15(23)7-13)18-11-25-22(27-17-10-26-30(2)12-17)29-21(18)28-19-9-16(24)4-5-20(19)31/h4-12,31H,3,24H2,1-2H3,(H2,25,27,28,29).
What are the key properties of 4-amino-2-[[5-(3-ethyl-5-fluorophenyl)-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]phenol?
4-amino-2-[[5-(3-ethyl-5-fluorophenyl)-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]phenol has a molecular weight of 419.46 g/mol, XLogP of 4.35, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[[5-(3-ethyl-5-fluorophenyl)-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]phenol is sourced from PubChem (CID 163281456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).