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

C21H25ClN6O2 — CID 166101589

IUPAC4-chloro-6-[1-methyl-4-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]pyrazol-3-yl]pyrimidin-2-amine
SMILESCn1cc(Cc2ccccc2OCCN2CCOCC2)c(-c2cc(Cl)nc(N)n2)n1
InChIInChI=1S/C21H25ClN6O2/c1-27-14-16(20(26-27)17-13-19(22)25-21(23)24-17)12-15-4-2-3-5-18(15)30-11-8-28-6-9-29-10-7-28/h2-5,13-14H,6-12H2,1H3,(H2,23,24,25)
InChIKeyLSPFWDKIFNVOIF-UHFFFAOYSA-N
MW428.92 g/mol
LogP2.41
Rot. Bonds7

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

4-chloro-6-[1-methyl-4-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]pyrazol-3-yl]pyrimidin-2-amine (PubChem CID 166101589) has the molecular formula C21H25ClN6O2 and a molecular weight of 428.92 g/mol. Its IUPAC name is 4-chloro-6-[1-methyl-4-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]pyrazol-3-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-chloro-6-[1-methyl-4-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]pyrazol-3-yl]pyrimidin-2-amine
PubChem CID166101589
Molecular FormulaC21H25ClN6O2
Molecular Weight428.92 g/mol
Exact Mass428.17
IUPAC Name4-chloro-6-[1-methyl-4-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]pyrazol-3-yl]pyrimidin-2-amine
SMILESCn1cc(Cc2ccccc2OCCN2CCOCC2)c(-c2cc(Cl)nc(N)n2)n1
InChIInChI=1S/C21H25ClN6O2/c1-27-14-16(20(26-27)17-13-19(22)25-21(23)24-17)12-15-4-2-3-5-18(15)30-11-8-28-6-9-29-10-7-28/h2-5,13-14H,6-12H2,1H3,(H2,23,24,25)
InChIKeyLSPFWDKIFNVOIF-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-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]pyrazol-3-yl]pyrimidin-2-amine?
The IUPAC name of 4-chloro-6-[1-methyl-4-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]pyrazol-3-yl]pyrimidin-2-amine (CID 166101589) is 4-chloro-6-[1-methyl-4-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]pyrazol-3-yl]pyrimidin-2-amine.
What is the SMILES notation for 4-chloro-6-[1-methyl-4-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]pyrazol-3-yl]pyrimidin-2-amine?
The canonical SMILES for 4-chloro-6-[1-methyl-4-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]pyrazol-3-yl]pyrimidin-2-amine is Cn1cc(Cc2ccccc2OCCN2CCOCC2)c(-c2cc(Cl)nc(N)n2)n1.
What is the InChIKey of 4-chloro-6-[1-methyl-4-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]pyrazol-3-yl]pyrimidin-2-amine?
The InChIKey is LSPFWDKIFNVOIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN6O2/c1-27-14-16(20(26-27)17-13-19(22)25-21(23)24-17)12-15-4-2-3-5-18(15)30-11-8-28-6-9-29-10-7-28/h2-5,13-14H,6-12H2,1H3,(H2,23,24,25).
What are the key properties of 4-chloro-6-[1-methyl-4-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]pyrazol-3-yl]pyrimidin-2-amine?
4-chloro-6-[1-methyl-4-[[2-(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-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]pyrazol-3-yl]pyrimidin-2-amine is sourced from PubChem (CID 166101589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).