4-chloro-6-[1-methyl-4-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]pyrazol-3-yl]pyrimidin-2-amine

C21H25ClN6O2 — CID 166101454

IUPAC4-chloro-6-[1-methyl-4-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]pyrazol-3-yl]pyrimidin-2-amine
SMILESCn1cc(Cc2cccc(OCCN3CCOCC3)c2)c(-c2cc(Cl)nc(N)n2)n1
InChIInChI=1S/C21H25ClN6O2/c1-27-14-16(20(26-27)18-13-19(22)25-21(23)24-18)11-15-3-2-4-17(12-15)30-10-7-28-5-8-29-9-6-28/h2-4,12-14H,5-11H2,1H3,(H2,23,24,25)
InChIKeyIPKJRWNIRFETMX-UHFFFAOYSA-N
MW428.92 g/mol
LogP2.41
Rot. Bonds7

About 4-chloro-6-[1-methyl-4-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]pyrazol-3-yl]pyrimidin-2-amine

4-chloro-6-[1-methyl-4-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]pyrazol-3-yl]pyrimidin-2-amine (PubChem CID 166101454) has the molecular formula C21H25ClN6O2 and a molecular weight of 428.92 g/mol. Its IUPAC name is 4-chloro-6-[1-methyl-4-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]pyrazol-3-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-chloro-6-[1-methyl-4-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]pyrazol-3-yl]pyrimidin-2-amine
PubChem CID166101454
Molecular FormulaC21H25ClN6O2
Molecular Weight428.92 g/mol
Exact Mass428.17
IUPAC Name4-chloro-6-[1-methyl-4-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]pyrazol-3-yl]pyrimidin-2-amine
SMILESCn1cc(Cc2cccc(OCCN3CCOCC3)c2)c(-c2cc(Cl)nc(N)n2)n1
InChIInChI=1S/C21H25ClN6O2/c1-27-14-16(20(26-27)18-13-19(22)25-21(23)24-18)11-15-3-2-4-17(12-15)30-10-7-28-5-8-29-9-6-28/h2-4,12-14H,5-11H2,1H3,(H2,23,24,25)
InChIKeyIPKJRWNIRFETMX-UHFFFAOYSA-N
XLogP2.41
TPSA91.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.92
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-[1-methyl-4-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]pyrazol-3-yl]pyrimidin-2-amine?
The IUPAC name of 4-chloro-6-[1-methyl-4-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]pyrazol-3-yl]pyrimidin-2-amine (CID 166101454) is 4-chloro-6-[1-methyl-4-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]pyrazol-3-yl]pyrimidin-2-amine.
What is the SMILES notation for 4-chloro-6-[1-methyl-4-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]pyrazol-3-yl]pyrimidin-2-amine?
The canonical SMILES for 4-chloro-6-[1-methyl-4-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]pyrazol-3-yl]pyrimidin-2-amine is Cn1cc(Cc2cccc(OCCN3CCOCC3)c2)c(-c2cc(Cl)nc(N)n2)n1.
What is the InChIKey of 4-chloro-6-[1-methyl-4-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]pyrazol-3-yl]pyrimidin-2-amine?
The InChIKey is IPKJRWNIRFETMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN6O2/c1-27-14-16(20(26-27)18-13-19(22)25-21(23)24-18)11-15-3-2-4-17(12-15)30-10-7-28-5-8-29-9-6-28/h2-4,12-14H,5-11H2,1H3,(H2,23,24,25).
What are the key properties of 4-chloro-6-[1-methyl-4-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]pyrazol-3-yl]pyrimidin-2-amine?
4-chloro-6-[1-methyl-4-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]pyrazol-3-yl]pyrimidin-2-amine has a molecular weight of 428.92 g/mol, XLogP of 2.41, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-[1-methyl-4-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]pyrazol-3-yl]pyrimidin-2-amine is sourced from PubChem (CID 166101454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).