6-chloro-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidine

C17H24ClN5O2 — CID 176593794

IUPAC6-chloro-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidine
SMILESC[C@H](Oc1nc(Cl)nc2c1cnn2C1CCCCO1)[C@@H]1CCCN1C
InChIInChI=1S/C17H24ClN5O2/c1-11(13-6-5-8-22(13)2)25-16-12-10-19-23(14-7-3-4-9-24-14)15(12)20-17(18)21-16/h10-11,13-14H,3-9H2,1-2H3/t11-,13-,14?/m0/s1
InChIKeyCTOKQLNEZPPLHK-ULVQEXTCSA-N
MW365.87 g/mol
LogP3.04
Rot. Bonds4

About 6-chloro-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidine

6-chloro-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidine (PubChem CID 176593794) has the molecular formula C17H24ClN5O2 and a molecular weight of 365.87 g/mol. Its IUPAC name is 6-chloro-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidine.

Molecular Properties

Compound Name6-chloro-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidine
PubChem CID176593794
Molecular FormulaC17H24ClN5O2
Molecular Weight365.87 g/mol
Exact Mass365.16
IUPAC Name6-chloro-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidine
SMILESC[C@H](Oc1nc(Cl)nc2c1cnn2C1CCCCO1)[C@@H]1CCCN1C
InChIInChI=1S/C17H24ClN5O2/c1-11(13-6-5-8-22(13)2)25-16-12-10-19-23(14-7-3-4-9-24-14)15(12)20-17(18)21-16/h10-11,13-14H,3-9H2,1-2H3/t11-,13-,14?/m0/s1
InChIKeyCTOKQLNEZPPLHK-ULVQEXTCSA-N
XLogP3.04
TPSA65.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.87
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-(1-Methyl-4-propan-2-yloxypyrazolo[5,4-d]pyrimidin-6-yl)morpholine
CID 70702027
6-Chloro-4-ethoxy-1-(oxan-4-yl)pyrazolo[5,4-d]pyrimidine
CID 177653087
1-(2,2-Dimethylpropyl)-3-(2-morpholin-4-ylethoxy)pyrazolo[3,4-d]pyrimidine-6-carbonitrile
CID 11210117
tert-butyl N-[4-[6-chloro-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidin-4-yl]oxycyclohexyl]carbamate
CID 59591735
3-(6-chloro-1-(1,3-dimethoxypropan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-8-oxa-3-azabicyclo[3.2.1]octane
CID 86629373
(S)-4-(piperidin-3-yloxy)-1-((2-(trimethylsilyl)ethoxy)methyl)-1H-pyrazolo[3,4-d]pyrimidine
CID 86706463
4-[6-chloro-1-(tetrahydro-pyran-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yloxy]-cyclohexanol
CID 90421200
Tert-butyl 3-[[6-chloro-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidin-4-yl]oxymethyl]-3-methylazetidine-1-carboxylate
CID 137459642
Tert-butyl 3-[[6-chloro-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidin-4-yl]oxymethyl]azetidine-1-carboxylate
CID 137459660
3-Ethoxy-1-(oxetan-3-yl)-6-propan-2-ylpyrazolo[3,4-d]pyrimidine
CID 168208910
3-Ethoxy-6-methyl-1-(oxetan-3-yl)pyrazolo[3,4-d]pyrimidine
CID 168209427
14-chloro-5-[(2R,4R)-2-methyloxan-4-yl]-8-oxa-2,5,6,12,13,17,18-heptazatetracyclo[10.5.2.03,7.015,19]nonadeca-1(17),3,6,13,15,18-hexaene
CID 168735058

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidine?
The IUPAC name of 6-chloro-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidine (CID 176593794) is 6-chloro-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidine.
What is the SMILES notation for 6-chloro-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidine?
The canonical SMILES for 6-chloro-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidine is C[C@H](Oc1nc(Cl)nc2c1cnn2C1CCCCO1)[C@@H]1CCCN1C.
What is the InChIKey of 6-chloro-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidine?
The InChIKey is CTOKQLNEZPPLHK-ULVQEXTCSA-N. The full InChI is InChI=1S/C17H24ClN5O2/c1-11(13-6-5-8-22(13)2)25-16-12-10-19-23(14-7-3-4-9-24-14)15(12)20-17(18)21-16/h10-11,13-14H,3-9H2,1-2H3/t11-,13-,14?/m0/s1.
What are the key properties of 6-chloro-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidine?
6-chloro-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidine has a molecular weight of 365.87 g/mol, XLogP of 3.04, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidine is sourced from PubChem (CID 176593794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).