4-N-(5-cyclopentyl-1H-pyrazol-3-yl)-2-N-[4-[[3-(trifluoromethyl)anilino]methoxymethyl]phenyl]pyrimidine-2,4-diamine

C27H28F3N7O — CID 162616929

IUPAC4-N-(5-cyclopentyl-1H-pyrazol-3-yl)-2-N-[4-[[3-(trifluoromethyl)anilino]methoxymethyl]phenyl]pyrimidine-2,4-diamine
SMILESFC(F)(F)c1cccc(NCOCc2ccc(Nc3nccc(Nc4cc(C5CCCC5)[nH]n4)n3)cc2)c1
InChIInChI=1S/C27H28F3N7O/c28-27(29,30)20-6-3-7-22(14-20)32-17-38-16-18-8-10-21(11-9-18)33-26-31-13-12-24(35-26)34-25-15-23(36-37-25)19-4-1-2-5-19/h3,6-15,19,32H,1-2,4-5,16-17H2,(H3,31,33,34,35,36,37)
InChIKeyRLESKWZMPFTMTQ-UHFFFAOYSA-N
MW523.56 g/mol
LogP6.95
Rot. Bonds10

About 4-N-(5-cyclopentyl-1H-pyrazol-3-yl)-2-N-[4-[[3-(trifluoromethyl)anilino]methoxymethyl]phenyl]pyrimidine-2,4-diamine

4-N-(5-cyclopentyl-1H-pyrazol-3-yl)-2-N-[4-[[3-(trifluoromethyl)anilino]methoxymethyl]phenyl]pyrimidine-2,4-diamine (PubChem CID 162616929) has the molecular formula C27H28F3N7O and a molecular weight of 523.56 g/mol. Its IUPAC name is 4-N-(5-cyclopentyl-1H-pyrazol-3-yl)-2-N-[4-[[3-(trifluoromethyl)anilino]methoxymethyl]phenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(5-cyclopentyl-1H-pyrazol-3-yl)-2-N-[4-[[3-(trifluoromethyl)anilino]methoxymethyl]phenyl]pyrimidine-2,4-diamine
PubChem CID162616929
Molecular FormulaC27H28F3N7O
Molecular Weight523.56 g/mol
Exact Mass523.23
IUPAC Name4-N-(5-cyclopentyl-1H-pyrazol-3-yl)-2-N-[4-[[3-(trifluoromethyl)anilino]methoxymethyl]phenyl]pyrimidine-2,4-diamine
SMILESFC(F)(F)c1cccc(NCOCc2ccc(Nc3nccc(Nc4cc(C5CCCC5)[nH]n4)n3)cc2)c1
InChIInChI=1S/C27H28F3N7O/c28-27(29,30)20-6-3-7-22(14-20)32-17-38-16-18-8-10-21(11-9-18)33-26-31-13-12-24(35-26)34-25-15-23(36-37-25)19-4-1-2-5-19/h3,6-15,19,32H,1-2,4-5,16-17H2,(H3,31,33,34,35,36,37)
InChIKeyRLESKWZMPFTMTQ-UHFFFAOYSA-N
XLogP6.95
TPSA99.78 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.56
LogP ≤ 56.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-[4-[[4-[(5-cyclobutyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 118888845
2-N-[4-(2-aminopropan-2-yl)phenyl]-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
CID 71058238
1-[(1S,2S,4S,5S)-5-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2-bicyclo[2.2.1]heptanyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 166866983
1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-1-methylcyclohexyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 166866982
1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-1-bicyclo[2.1.1]hexanyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one
CID 163748364
1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]-6-methylpyrimidin-2-yl]amino]phenyl]-3-(3-methylphenyl)urea;1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-3-(3-methylphenyl)urea
CID 163441820
3-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]propanoyl-methylazanium
CID 143702294
(Z)-[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-methyl-[[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]cyclohexyl]methylidene]azanium
CID 154687150
2-N-cycloheptyl-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 112899975
4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[2-(3-fluorophenyl)ethyl]pyrimidine-2,4-diamine
CID 70691734
[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-methyl-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]cyclohexyl]azanium
CID 154687428
1-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-3-(4-methoxyphenyl)urea
CID 118888864

Frequently Asked Questions

What is the IUPAC name of 4-N-(5-cyclopentyl-1H-pyrazol-3-yl)-2-N-[4-[[3-(trifluoromethyl)anilino]methoxymethyl]phenyl]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(5-cyclopentyl-1H-pyrazol-3-yl)-2-N-[4-[[3-(trifluoromethyl)anilino]methoxymethyl]phenyl]pyrimidine-2,4-diamine (CID 162616929) is 4-N-(5-cyclopentyl-1H-pyrazol-3-yl)-2-N-[4-[[3-(trifluoromethyl)anilino]methoxymethyl]phenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(5-cyclopentyl-1H-pyrazol-3-yl)-2-N-[4-[[3-(trifluoromethyl)anilino]methoxymethyl]phenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(5-cyclopentyl-1H-pyrazol-3-yl)-2-N-[4-[[3-(trifluoromethyl)anilino]methoxymethyl]phenyl]pyrimidine-2,4-diamine is FC(F)(F)c1cccc(NCOCc2ccc(Nc3nccc(Nc4cc(C5CCCC5)[nH]n4)n3)cc2)c1.
What is the InChIKey of 4-N-(5-cyclopentyl-1H-pyrazol-3-yl)-2-N-[4-[[3-(trifluoromethyl)anilino]methoxymethyl]phenyl]pyrimidine-2,4-diamine?
The InChIKey is RLESKWZMPFTMTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N7O/c28-27(29,30)20-6-3-7-22(14-20)32-17-38-16-18-8-10-21(11-9-18)33-26-31-13-12-24(35-26)34-25-15-23(36-37-25)19-4-1-2-5-19/h3,6-15,19,32H,1-2,4-5,16-17H2,(H3,31,33,34,35,36,37).
What are the key properties of 4-N-(5-cyclopentyl-1H-pyrazol-3-yl)-2-N-[4-[[3-(trifluoromethyl)anilino]methoxymethyl]phenyl]pyrimidine-2,4-diamine?
4-N-(5-cyclopentyl-1H-pyrazol-3-yl)-2-N-[4-[[3-(trifluoromethyl)anilino]methoxymethyl]phenyl]pyrimidine-2,4-diamine has a molecular weight of 523.56 g/mol, XLogP of 6.95, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(5-cyclopentyl-1H-pyrazol-3-yl)-2-N-[4-[[3-(trifluoromethyl)anilino]methoxymethyl]phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 162616929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).