N-(3-chloro-4-fluorophenyl)-4-(3,5-dimethylpyrazol-1-yl)-5-[5-(ethoxymethyl)-3-pyridinyl]pyrimidin-2-amine

C23H22ClFN6O — CID 91029274

IUPACN-(3-chloro-4-fluorophenyl)-4-(3,5-dimethylpyrazol-1-yl)-5-[5-(ethoxymethyl)-3-pyridinyl]pyrimidin-2-amine
SMILESCCOCc1cncc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2-n2nc(C)cc2C)c1
InChIInChI=1S/C23H22ClFN6O/c1-4-32-13-16-8-17(11-26-10-16)19-12-27-23(28-18-5-6-21(25)20(24)9-18)29-22(19)31-15(3)7-14(2)30-31/h5-12H,4,13H2,1-3H3,(H,27,28,29)
InChIKeyPJTZKIPUIHWEQS-UHFFFAOYSA-N
MW452.92 g/mol
LogP5.41
Rot. Bonds7

About N-(3-chloro-4-fluorophenyl)-4-(3,5-dimethylpyrazol-1-yl)-5-[5-(ethoxymethyl)-3-pyridinyl]pyrimidin-2-amine

N-(3-chloro-4-fluorophenyl)-4-(3,5-dimethylpyrazol-1-yl)-5-[5-(ethoxymethyl)-3-pyridinyl]pyrimidin-2-amine (PubChem CID 91029274) has the molecular formula C23H22ClFN6O and a molecular weight of 452.92 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-4-(3,5-dimethylpyrazol-1-yl)-5-[5-(ethoxymethyl)-3-pyridinyl]pyrimidin-2-amine.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-4-(3,5-dimethylpyrazol-1-yl)-5-[5-(ethoxymethyl)-3-pyridinyl]pyrimidin-2-amine
PubChem CID91029274
Molecular FormulaC23H22ClFN6O
Molecular Weight452.92 g/mol
Exact Mass452.15
IUPAC NameN-(3-chloro-4-fluorophenyl)-4-(3,5-dimethylpyrazol-1-yl)-5-[5-(ethoxymethyl)-3-pyridinyl]pyrimidin-2-amine
SMILESCCOCc1cncc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2-n2nc(C)cc2C)c1
InChIInChI=1S/C23H22ClFN6O/c1-4-32-13-16-8-17(11-26-10-16)19-12-27-23(28-18-5-6-21(25)20(24)9-18)29-22(19)31-15(3)7-14(2)30-31/h5-12H,4,13H2,1-3H3,(H,27,28,29)
InChIKeyPJTZKIPUIHWEQS-UHFFFAOYSA-N
XLogP5.41
TPSA77.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.92
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-4-(3,5-dimethylpyrazol-1-yl)-5-[5-(ethoxymethyl)-3-pyridinyl]pyrimidin-2-amine?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-4-(3,5-dimethylpyrazol-1-yl)-5-[5-(ethoxymethyl)-3-pyridinyl]pyrimidin-2-amine (CID 91029274) is N-(3-chloro-4-fluorophenyl)-4-(3,5-dimethylpyrazol-1-yl)-5-[5-(ethoxymethyl)-3-pyridinyl]pyrimidin-2-amine.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-4-(3,5-dimethylpyrazol-1-yl)-5-[5-(ethoxymethyl)-3-pyridinyl]pyrimidin-2-amine?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-4-(3,5-dimethylpyrazol-1-yl)-5-[5-(ethoxymethyl)-3-pyridinyl]pyrimidin-2-amine is CCOCc1cncc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2-n2nc(C)cc2C)c1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-4-(3,5-dimethylpyrazol-1-yl)-5-[5-(ethoxymethyl)-3-pyridinyl]pyrimidin-2-amine?
The InChIKey is PJTZKIPUIHWEQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClFN6O/c1-4-32-13-16-8-17(11-26-10-16)19-12-27-23(28-18-5-6-21(25)20(24)9-18)29-22(19)31-15(3)7-14(2)30-31/h5-12H,4,13H2,1-3H3,(H,27,28,29).
What are the key properties of N-(3-chloro-4-fluorophenyl)-4-(3,5-dimethylpyrazol-1-yl)-5-[5-(ethoxymethyl)-3-pyridinyl]pyrimidin-2-amine?
N-(3-chloro-4-fluorophenyl)-4-(3,5-dimethylpyrazol-1-yl)-5-[5-(ethoxymethyl)-3-pyridinyl]pyrimidin-2-amine has a molecular weight of 452.92 g/mol, XLogP of 5.41, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-4-(3,5-dimethylpyrazol-1-yl)-5-[5-(ethoxymethyl)-3-pyridinyl]pyrimidin-2-amine is sourced from PubChem (CID 91029274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).