4-chloro-6-[1-methyl-4-[[2-[2-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)ethoxy]phenyl]methyl]pyrazol-3-yl]pyrimidin-2-amine

C22H25ClN6O2 — CID 166101838

IUPAC4-chloro-6-[1-methyl-4-[[2-[2-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)ethoxy]phenyl]methyl]pyrazol-3-yl]pyrimidin-2-amine
SMILESCn1cc(Cc2ccccc2OCCN2CC3CC(C2)O3)c(-c2cc(Cl)nc(N)n2)n1
InChIInChI=1S/C22H25ClN6O2/c1-28-11-15(21(27-28)18-10-20(23)26-22(24)25-18)8-14-4-2-3-5-19(14)30-7-6-29-12-16-9-17(13-29)31-16/h2-5,10-11,16-17H,6-9,12-13H2,1H3,(H2,24,25,26)
InChIKeyCRVKOWIVZXOIHT-UHFFFAOYSA-N
MW440.94 g/mol
LogP2.56
Rot. Bonds7

About 4-chloro-6-[1-methyl-4-[[2-[2-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)ethoxy]phenyl]methyl]pyrazol-3-yl]pyrimidin-2-amine

4-chloro-6-[1-methyl-4-[[2-[2-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)ethoxy]phenyl]methyl]pyrazol-3-yl]pyrimidin-2-amine (PubChem CID 166101838) has the molecular formula C22H25ClN6O2 and a molecular weight of 440.94 g/mol. Its IUPAC name is 4-chloro-6-[1-methyl-4-[[2-[2-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)ethoxy]phenyl]methyl]pyrazol-3-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-chloro-6-[1-methyl-4-[[2-[2-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)ethoxy]phenyl]methyl]pyrazol-3-yl]pyrimidin-2-amine
PubChem CID166101838
Molecular FormulaC22H25ClN6O2
Molecular Weight440.94 g/mol
Exact Mass440.17
IUPAC Name4-chloro-6-[1-methyl-4-[[2-[2-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)ethoxy]phenyl]methyl]pyrazol-3-yl]pyrimidin-2-amine
SMILESCn1cc(Cc2ccccc2OCCN2CC3CC(C2)O3)c(-c2cc(Cl)nc(N)n2)n1
InChIInChI=1S/C22H25ClN6O2/c1-28-11-15(21(27-28)18-10-20(23)26-22(24)25-18)8-14-4-2-3-5-19(14)30-7-6-29-12-16-9-17(13-29)31-16/h2-5,10-11,16-17H,6-9,12-13H2,1H3,(H2,24,25,26)
InChIKeyCRVKOWIVZXOIHT-UHFFFAOYSA-N
XLogP2.56
TPSA91.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.94
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-Amino-4-{2,4-Dichloro-6-[2-(1h-Pyrazol-1-Yl)ethoxy]phenyl}-N-(2,2-Difluoropropyl)-5,7-Dihydro-6h-Pyrrolo[3,4-D]pyrimidine-6-Carboxamide
CID 25003030
CID 166101565
CID 166101565
methyl (3R)-4-[2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]phenoxy]ethyl]morpholine-3-carboxylate
CID 166101429
CM-Tpmf
CID 3780244
7-(4-Methoxyphenyl)-2-(4-morpholinyl)[1,2,4]triazolo[1,5-a]pyrimidine
CID 1476924
2-amino-N-cyclobutyl-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide
CID 53236120
2-amino-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]-N-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide
CID 53236346
2-amino-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]-N-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide
CID 53236347
4-Chloro-6-[4-[(3-methoxyphenyl)methyl]-1-methylpyrazol-3-yl]pyrimidin-2-amine
CID 164625093
4-Chloro-6-[4-[(2-methoxyphenyl)methyl]-1-methylpyrazol-3-yl]pyrimidin-2-amine
CID 166101473
methyl (3S)-4-[2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]phenoxy]ethyl]morpholine-3-carboxylate
CID 166101523
4-Chloro-6-[1-methyl-4-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]pyrazol-3-yl]pyrimidin-2-amine
CID 166101589

Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-[1-methyl-4-[[2-[2-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)ethoxy]phenyl]methyl]pyrazol-3-yl]pyrimidin-2-amine?
The IUPAC name of 4-chloro-6-[1-methyl-4-[[2-[2-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)ethoxy]phenyl]methyl]pyrazol-3-yl]pyrimidin-2-amine (CID 166101838) is 4-chloro-6-[1-methyl-4-[[2-[2-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)ethoxy]phenyl]methyl]pyrazol-3-yl]pyrimidin-2-amine.
What is the SMILES notation for 4-chloro-6-[1-methyl-4-[[2-[2-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)ethoxy]phenyl]methyl]pyrazol-3-yl]pyrimidin-2-amine?
The canonical SMILES for 4-chloro-6-[1-methyl-4-[[2-[2-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)ethoxy]phenyl]methyl]pyrazol-3-yl]pyrimidin-2-amine is Cn1cc(Cc2ccccc2OCCN2CC3CC(C2)O3)c(-c2cc(Cl)nc(N)n2)n1.
What is the InChIKey of 4-chloro-6-[1-methyl-4-[[2-[2-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)ethoxy]phenyl]methyl]pyrazol-3-yl]pyrimidin-2-amine?
The InChIKey is CRVKOWIVZXOIHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN6O2/c1-28-11-15(21(27-28)18-10-20(23)26-22(24)25-18)8-14-4-2-3-5-19(14)30-7-6-29-12-16-9-17(13-29)31-16/h2-5,10-11,16-17H,6-9,12-13H2,1H3,(H2,24,25,26).
What are the key properties of 4-chloro-6-[1-methyl-4-[[2-[2-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)ethoxy]phenyl]methyl]pyrazol-3-yl]pyrimidin-2-amine?
4-chloro-6-[1-methyl-4-[[2-[2-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)ethoxy]phenyl]methyl]pyrazol-3-yl]pyrimidin-2-amine has a molecular weight of 440.94 g/mol, XLogP of 2.56, 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-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)ethoxy]phenyl]methyl]pyrazol-3-yl]pyrimidin-2-amine is sourced from PubChem (CID 166101838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).