5-[6-chloro-1-(oxolan-3-yl)pyrazolo[3,4-d]pyrimidin-4-yl]pyrimidin-2-amine;4,6-dichloro-1-(oxolan-3-yl)pyrazolo[5,4-d]pyrimidine;bis(5-[6-morpholin-4-yl-1-(oxolan-3-yl)pyrazolo[3,4-d]pyrimidin-4-yl]pyrimidin-2-amine);oxolan-3-one;hydrochloride

C60H67Cl4N27O8 — CID 161056159

IUPAC5-[6-chloro-1-(oxolan-3-yl)pyrazolo[3,4-d]pyrimidin-4-yl]pyrimidin-2-amine;4,6-dichloro-1-(oxolan-3-yl)pyrazolo[5,4-d]pyrimidine;bis(5-[6-morpholin-4-yl-1-(oxolan-3-yl)pyrazolo[3,4-d]pyrimidin-4-yl]pyrimidin-2-amine);oxolan-3-one;hydrochloride
SMILESCl.Clc1nc(Cl)c2cnn(C3CCOC3)c2n1.Nc1ncc(-c2nc(Cl)nc3c2cnn3C2CCOC2)cn1.Nc1ncc(-c2nc(N3CCOCC3)nc3c2cnn3C2CCOC2)cn1.Nc1ncc(-c2nc(N3CCOCC3)nc3c2cnn3C2CCOC2)cn1.O=C1CCOC1
InChIInChI=1S/2C17H20N8O2.C13H12ClN7O.C9H8Cl2N4O.C4H6O2.ClH/c2*18-16-19-7-11(8-20-16)14-13-9-21-25(12-1-4-27-10-12)15(13)23-17(22-14)24-2-5-26-6-3-24;14-12-19-10(7-3-16-13(15)17-4-7)9-5-18-21(11(9)20-12)8-1-2-22-6-8;10-7-6-3-12-15(5-1-2-16-4-5)8(6)14-9(11)13-7;5-4-1-2-6-3-4;/h2*7-9,12H,1-6,10H2,(H2,18,19,20);3-5,8H,1-2,6H2,(H2,15,16,17);3,5H,1-2,4H2;1-3H2;1H
InChIKeyVYMUZTSRALKTHN-UHFFFAOYSA-N
MW1436.19 g/mol
LogP5.30
Rot. Bonds9

About 5-[6-chloro-1-(oxolan-3-yl)pyrazolo[3,4-d]pyrimidin-4-yl]pyrimidin-2-amine;4,6-dichloro-1-(oxolan-3-yl)pyrazolo[5,4-d]pyrimidine;bis(5-[6-morpholin-4-yl-1-(oxolan-3-yl)pyrazolo[3,4-d]pyrimidin-4-yl]pyrimidin-2-amine);oxolan-3-one;hydrochloride

5-[6-chloro-1-(oxolan-3-yl)pyrazolo[3,4-d]pyrimidin-4-yl]pyrimidin-2-amine;4,6-dichloro-1-(oxolan-3-yl)pyrazolo[5,4-d]pyrimidine;bis(5-[6-morpholin-4-yl-1-(oxolan-3-yl)pyrazolo[3,4-d]pyrimidin-4-yl]pyrimidin-2-amine);oxolan-3-one;hydrochloride (PubChem CID 161056159) has the molecular formula C60H67Cl4N27O8 and a molecular weight of 1436.19 g/mol. Its IUPAC name is 5-[6-chloro-1-(oxolan-3-yl)pyrazolo[3,4-d]pyrimidin-4-yl]pyrimidin-2-amine;4,6-dichloro-1-(oxolan-3-yl)pyrazolo[5,4-d]pyrimidine;bis(5-[6-morpholin-4-yl-1-(oxolan-3-yl)pyrazolo[3,4-d]pyrimidin-4-yl]pyrimidin-2-amine);oxolan-3-one;hydrochloride.

Molecular Properties

Compound Name5-[6-chloro-1-(oxolan-3-yl)pyrazolo[3,4-d]pyrimidin-4-yl]pyrimidin-2-amine;4,6-dichloro-1-(oxolan-3-yl)pyrazolo[5,4-d]pyrimidine;bis(5-[6-morpholin-4-yl-1-(oxolan-3-yl)pyrazolo[3,4-d]pyrimidin-4-yl]pyrimidin-2-amine);oxolan-3-one;hydrochloride
PubChem CID161056159
Molecular FormulaC60H67Cl4N27O8
Molecular Weight1436.19 g/mol
Exact Mass1433.44
IUPAC Name5-[6-chloro-1-(oxolan-3-yl)pyrazolo[3,4-d]pyrimidin-4-yl]pyrimidin-2-amine;4,6-dichloro-1-(oxolan-3-yl)pyrazolo[5,4-d]pyrimidine;bis(5-[6-morpholin-4-yl-1-(oxolan-3-yl)pyrazolo[3,4-d]pyrimidin-4-yl]pyrimidin-2-amine);oxolan-3-one;hydrochloride
SMILESCl.Clc1nc(Cl)c2cnn(C3CCOC3)c2n1.Nc1ncc(-c2nc(Cl)nc3c2cnn3C2CCOC2)cn1.Nc1ncc(-c2nc(N3CCOCC3)nc3c2cnn3C2CCOC2)cn1.Nc1ncc(-c2nc(N3CCOCC3)nc3c2cnn3C2CCOC2)cn1.O=C1CCOC1
InChIInChI=1S/2C17H20N8O2.C13H12ClN7O.C9H8Cl2N4O.C4H6O2.ClH/c2*18-16-19-7-11(8-20-16)14-13-9-21-25(12-1-4-27-10-12)15(13)23-17(22-14)24-2-5-26-6-3-24;14-12-19-10(7-3-16-13(15)17-4-7)9-5-18-21(11(9)20-12)8-1-2-22-6-8;10-7-6-3-12-15(5-1-2-16-4-5)8(6)14-9(11)13-7;5-4-1-2-6-3-4;/h2*7-9,12H,1-6,10H2,(H2,18,19,20);3-5,8H,1-2,6H2,(H2,15,16,17);3,5H,1-2,4H2;1-3H2;1H
InChIKeyVYMUZTSRALKTHN-UHFFFAOYSA-N
XLogP5.30
TPSA417.96 Ų
H-Bond Donors3
H-Bond Acceptors35
Rotatable Bonds9
Heavy Atoms99
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001436.19
LogP ≤ 55.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1035

Analyze 5-[6-chloro-1-(oxolan-3-yl)pyrazolo[3,4-d]pyrimidin-4-yl]pyrimidin-2-amine;4,6-dichloro-1-(oxolan-3-yl)pyrazolo[5,4-d]pyrimidine;bis(5-[6-morpholin-4-yl-1-(oxolan-3-yl)pyrazolo[3,4-d]pyrimidin-4-yl]pyrimidin-2-amine);oxolan-3-one;hydrochloride with MolForge

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Related Compounds

1-[4-(2-Aminopyrimidin-5-yl)-6-chloropyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropan-2-ol;bis(1-[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropan-2-ol);1-chloro-2-methylpropan-2-ol;1-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)-2-methylpropan-2-ol;hydrazine;1-hydrazinyl-2-methylpropan-2-ol;hydrochloride
CID 159310620
(2R)-2-[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-1-yl]propan-1-ol;(2S)-2-[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-1-yl]propan-1-ol;5-(1-butan-2-yl-6-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl)pyrimidin-2-amine
CID 159335563
5-[6-Chloro-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-yl]-4-methylpyrimidin-2-amine;4,6-dichloro-1-(oxan-4-yl)pyrazolo[5,4-d]pyrimidine;bis(4-methyl-5-[6-morpholin-4-yl-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-yl]pyrimidin-2-amine);4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine;hydrochloride
CID 162169728

Frequently Asked Questions

What is the IUPAC name of 5-[6-chloro-1-(oxolan-3-yl)pyrazolo[3,4-d]pyrimidin-4-yl]pyrimidin-2-amine;4,6-dichloro-1-(oxolan-3-yl)pyrazolo[5,4-d]pyrimidine;bis(5-[6-morpholin-4-yl-1-(oxolan-3-yl)pyrazolo[3,4-d]pyrimidin-4-yl]pyrimidin-2-amine);oxolan-3-one;hydrochloride?
The IUPAC name of 5-[6-chloro-1-(oxolan-3-yl)pyrazolo[3,4-d]pyrimidin-4-yl]pyrimidin-2-amine;4,6-dichloro-1-(oxolan-3-yl)pyrazolo[5,4-d]pyrimidine;bis(5-[6-morpholin-4-yl-1-(oxolan-3-yl)pyrazolo[3,4-d]pyrimidin-4-yl]pyrimidin-2-amine);oxolan-3-one;hydrochloride (CID 161056159) is 5-[6-chloro-1-(oxolan-3-yl)pyrazolo[3,4-d]pyrimidin-4-yl]pyrimidin-2-amine;4,6-dichloro-1-(oxolan-3-yl)pyrazolo[5,4-d]pyrimidine;bis(5-[6-morpholin-4-yl-1-(oxolan-3-yl)pyrazolo[3,4-d]pyrimidin-4-yl]pyrimidin-2-amine);oxolan-3-one;hydrochloride.
What is the SMILES notation for 5-[6-chloro-1-(oxolan-3-yl)pyrazolo[3,4-d]pyrimidin-4-yl]pyrimidin-2-amine;4,6-dichloro-1-(oxolan-3-yl)pyrazolo[5,4-d]pyrimidine;bis(5-[6-morpholin-4-yl-1-(oxolan-3-yl)pyrazolo[3,4-d]pyrimidin-4-yl]pyrimidin-2-amine);oxolan-3-one;hydrochloride?
The canonical SMILES for 5-[6-chloro-1-(oxolan-3-yl)pyrazolo[3,4-d]pyrimidin-4-yl]pyrimidin-2-amine;4,6-dichloro-1-(oxolan-3-yl)pyrazolo[5,4-d]pyrimidine;bis(5-[6-morpholin-4-yl-1-(oxolan-3-yl)pyrazolo[3,4-d]pyrimidin-4-yl]pyrimidin-2-amine);oxolan-3-one;hydrochloride is Cl.Clc1nc(Cl)c2cnn(C3CCOC3)c2n1.Nc1ncc(-c2nc(Cl)nc3c2cnn3C2CCOC2)cn1.Nc1ncc(-c2nc(N3CCOCC3)nc3c2cnn3C2CCOC2)cn1.Nc1ncc(-c2nc(N3CCOCC3)nc3c2cnn3C2CCOC2)cn1.O=C1CCOC1.
What is the InChIKey of 5-[6-chloro-1-(oxolan-3-yl)pyrazolo[3,4-d]pyrimidin-4-yl]pyrimidin-2-amine;4,6-dichloro-1-(oxolan-3-yl)pyrazolo[5,4-d]pyrimidine;bis(5-[6-morpholin-4-yl-1-(oxolan-3-yl)pyrazolo[3,4-d]pyrimidin-4-yl]pyrimidin-2-amine);oxolan-3-one;hydrochloride?
The InChIKey is VYMUZTSRALKTHN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H20N8O2.C13H12ClN7O.C9H8Cl2N4O.C4H6O2.ClH/c2*18-16-19-7-11(8-20-16)14-13-9-21-25(12-1-4-27-10-12)15(13)23-17(22-14)24-2-5-26-6-3-24;14-12-19-10(7-3-16-13(15)17-4-7)9-5-18-21(11(9)20-12)8-1-2-22-6-8;10-7-6-3-12-15(5-1-2-16-4-5)8(6)14-9(11)13-7;5-4-1-2-6-3-4;/h2*7-9,12H,1-6,10H2,(H2,18,19,20);3-5,8H,1-2,6H2,(H2,15,16,17);3,5H,1-2,4H2;1-3H2;1H.
What are the key properties of 5-[6-chloro-1-(oxolan-3-yl)pyrazolo[3,4-d]pyrimidin-4-yl]pyrimidin-2-amine;4,6-dichloro-1-(oxolan-3-yl)pyrazolo[5,4-d]pyrimidine;bis(5-[6-morpholin-4-yl-1-(oxolan-3-yl)pyrazolo[3,4-d]pyrimidin-4-yl]pyrimidin-2-amine);oxolan-3-one;hydrochloride?
5-[6-chloro-1-(oxolan-3-yl)pyrazolo[3,4-d]pyrimidin-4-yl]pyrimidin-2-amine;4,6-dichloro-1-(oxolan-3-yl)pyrazolo[5,4-d]pyrimidine;bis(5-[6-morpholin-4-yl-1-(oxolan-3-yl)pyrazolo[3,4-d]pyrimidin-4-yl]pyrimidin-2-amine);oxolan-3-one;hydrochloride has a molecular weight of 1436.19 g/mol, XLogP of 5.30, 9 rotatable bonds, 3 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-chloro-1-(oxolan-3-yl)pyrazolo[3,4-d]pyrimidin-4-yl]pyrimidin-2-amine;4,6-dichloro-1-(oxolan-3-yl)pyrazolo[5,4-d]pyrimidine;bis(5-[6-morpholin-4-yl-1-(oxolan-3-yl)pyrazolo[3,4-d]pyrimidin-4-yl]pyrimidin-2-amine);oxolan-3-one;hydrochloride is sourced from PubChem (CID 161056159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).