6-(4-chloro-3-fluorophenyl)-2-methyl-N-[1-[5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethyl]pyrimidin-4-amine

C22H20ClFN6 — CID 70977726

IUPAC6-(4-chloro-3-fluorophenyl)-2-methyl-N-[1-[5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethyl]pyrimidin-4-amine
SMILESCc1nc(NC(C)c2cncc(-c3cnn(C)c3)c2)cc(-c2ccc(Cl)c(F)c2)n1
InChIInChI=1S/C22H20ClFN6/c1-13(16-6-17(10-25-9-16)18-11-26-30(3)12-18)27-22-8-21(28-14(2)29-22)15-4-5-19(23)20(24)7-15/h4-13H,1-3H3,(H,27,28,29)
InChIKeyCJAQSEVUOYYISN-UHFFFAOYSA-N
MW422.90 g/mol
LogP5.21
Rot. Bonds5

About 6-(4-chloro-3-fluorophenyl)-2-methyl-N-[1-[5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethyl]pyrimidin-4-amine

6-(4-chloro-3-fluorophenyl)-2-methyl-N-[1-[5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethyl]pyrimidin-4-amine (PubChem CID 70977726) has the molecular formula C22H20ClFN6 and a molecular weight of 422.90 g/mol. Its IUPAC name is 6-(4-chloro-3-fluorophenyl)-2-methyl-N-[1-[5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethyl]pyrimidin-4-amine.

Molecular Properties

Compound Name6-(4-chloro-3-fluorophenyl)-2-methyl-N-[1-[5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethyl]pyrimidin-4-amine
PubChem CID70977726
Molecular FormulaC22H20ClFN6
Molecular Weight422.90 g/mol
Exact Mass422.14
IUPAC Name6-(4-chloro-3-fluorophenyl)-2-methyl-N-[1-[5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethyl]pyrimidin-4-amine
SMILESCc1nc(NC(C)c2cncc(-c3cnn(C)c3)c2)cc(-c2ccc(Cl)c(F)c2)n1
InChIInChI=1S/C22H20ClFN6/c1-13(16-6-17(10-25-9-16)18-11-26-30(3)12-18)27-22-8-21(28-14(2)29-22)15-4-5-19(23)20(24)7-15/h4-13H,1-3H3,(H,27,28,29)
InChIKeyCJAQSEVUOYYISN-UHFFFAOYSA-N
XLogP5.21
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.90
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(4-chloro-3-fluorophenyl)-2-methyl-N-[1-[5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethyl]pyrimidin-4-amine?
The IUPAC name of 6-(4-chloro-3-fluorophenyl)-2-methyl-N-[1-[5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethyl]pyrimidin-4-amine (CID 70977726) is 6-(4-chloro-3-fluorophenyl)-2-methyl-N-[1-[5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethyl]pyrimidin-4-amine.
What is the SMILES notation for 6-(4-chloro-3-fluorophenyl)-2-methyl-N-[1-[5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethyl]pyrimidin-4-amine?
The canonical SMILES for 6-(4-chloro-3-fluorophenyl)-2-methyl-N-[1-[5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethyl]pyrimidin-4-amine is Cc1nc(NC(C)c2cncc(-c3cnn(C)c3)c2)cc(-c2ccc(Cl)c(F)c2)n1.
What is the InChIKey of 6-(4-chloro-3-fluorophenyl)-2-methyl-N-[1-[5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethyl]pyrimidin-4-amine?
The InChIKey is CJAQSEVUOYYISN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClFN6/c1-13(16-6-17(10-25-9-16)18-11-26-30(3)12-18)27-22-8-21(28-14(2)29-22)15-4-5-19(23)20(24)7-15/h4-13H,1-3H3,(H,27,28,29).
What are the key properties of 6-(4-chloro-3-fluorophenyl)-2-methyl-N-[1-[5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethyl]pyrimidin-4-amine?
6-(4-chloro-3-fluorophenyl)-2-methyl-N-[1-[5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethyl]pyrimidin-4-amine has a molecular weight of 422.90 g/mol, XLogP of 5.21, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chloro-3-fluorophenyl)-2-methyl-N-[1-[5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethyl]pyrimidin-4-amine is sourced from PubChem (CID 70977726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).