1-[4-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-2-hydroxyethanone;[2-[4-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-2-oxoethyl] acetate;(2-chloro-2-oxoethyl) acetate;methane;5-(2-morpholin-4-yl-9-piperidin-4-ylpurin-6-yl)pyrimidin-2-amine;hydrochloride

C65H85Cl2N27O11 — CID 158189827

IUPAC1-[4-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-2-hydroxyethanone;[2-[4-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-2-oxoethyl] acetate;(2-chloro-2-oxoethyl) acetate;methane;5-(2-morpholin-4-yl-9-piperidin-4-ylpurin-6-yl)pyrimidin-2-amine;hydrochloride
SMILESC.CC(=O)OCC(=O)Cl.CC(=O)OCC(=O)N1CCC(n2cnc3c(-c4cnc(N)nc4)nc(N4CCOCC4)nc32)CC1.Cl.Nc1ncc(-c2nc(N3CCOCC3)nc3c2ncn3C2CCN(C(=O)CO)CC2)cn1.Nc1ncc(-c2nc(N3CCOCC3)nc3c2ncn3C2CCNCC2)cn1
InChIInChI=1S/C22H27N9O4.C20H25N9O3.C18H23N9O.C4H5ClO3.CH4.ClH/c1-14(32)35-12-17(33)29-4-2-16(3-5-29)31-13-26-19-18(15-10-24-21(23)25-11-15)27-22(28-20(19)31)30-6-8-34-9-7-30;21-19-22-9-13(10-23-19)16-17-18(26-20(25-16)28-5-7-32-8-6-28)29(12-24-17)14-1-3-27(4-2-14)15(31)11-30;19-17-21-9-12(10-22-17)14-15-16(25-18(24-14)26-5-7-28-8-6-26)27(11-23-15)13-1-3-20-4-2-13;1-3(6)8-2-4(5)7;;/h10-11,13,16H,2-9,12H2,1H3,(H2,23,24,25);9-10,12,14,30H,1-8,11H2,(H2,21,22,23);9-11,13,20H,1-8H2,(H2,19,21,22);2H2,1H3;1H4;1H
InChIKeyRIEISUBGRLNUGQ-UHFFFAOYSA-N
MW1491.48 g/mol
LogP2.29
Rot. Bonds14

About 1-[4-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-2-hydroxyethanone;[2-[4-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-2-oxoethyl] acetate;(2-chloro-2-oxoethyl) acetate;methane;5-(2-morpholin-4-yl-9-piperidin-4-ylpurin-6-yl)pyrimidin-2-amine;hydrochloride

1-[4-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-2-hydroxyethanone;[2-[4-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-2-oxoethyl] acetate;(2-chloro-2-oxoethyl) acetate;methane;5-(2-morpholin-4-yl-9-piperidin-4-ylpurin-6-yl)pyrimidin-2-amine;hydrochloride (PubChem CID 158189827) has the molecular formula C65H85Cl2N27O11 and a molecular weight of 1491.48 g/mol. Its IUPAC name is 1-[4-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-2-hydroxyethanone;[2-[4-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-2-oxoethyl] acetate;(2-chloro-2-oxoethyl) acetate;methane;5-(2-morpholin-4-yl-9-piperidin-4-ylpurin-6-yl)pyrimidin-2-amine;hydrochloride.

Molecular Properties

Compound Name1-[4-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-2-hydroxyethanone;[2-[4-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-2-oxoethyl] acetate;(2-chloro-2-oxoethyl) acetate;methane;5-(2-morpholin-4-yl-9-piperidin-4-ylpurin-6-yl)pyrimidin-2-amine;hydrochloride
PubChem CID158189827
Molecular FormulaC65H85Cl2N27O11
Molecular Weight1491.48 g/mol
Exact Mass1489.63
IUPAC Name1-[4-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-2-hydroxyethanone;[2-[4-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-2-oxoethyl] acetate;(2-chloro-2-oxoethyl) acetate;methane;5-(2-morpholin-4-yl-9-piperidin-4-ylpurin-6-yl)pyrimidin-2-amine;hydrochloride
SMILESC.CC(=O)OCC(=O)Cl.CC(=O)OCC(=O)N1CCC(n2cnc3c(-c4cnc(N)nc4)nc(N4CCOCC4)nc32)CC1.Cl.Nc1ncc(-c2nc(N3CCOCC3)nc3c2ncn3C2CCN(C(=O)CO)CC2)cn1.Nc1ncc(-c2nc(N3CCOCC3)nc3c2ncn3C2CCNCC2)cn1
InChIInChI=1S/C22H27N9O4.C20H25N9O3.C18H23N9O.C4H5ClO3.CH4.ClH/c1-14(32)35-12-17(33)29-4-2-16(3-5-29)31-13-26-19-18(15-10-24-21(23)25-11-15)27-22(28-20(19)31)30-6-8-34-9-7-30;21-19-22-9-13(10-23-19)16-17-18(26-20(25-16)28-5-7-32-8-6-28)29(12-24-17)14-1-3-27(4-2-14)15(31)11-30;19-17-21-9-12(10-22-17)14-15-16(25-18(24-14)26-5-7-28-8-6-26)27(11-23-15)13-1-3-20-4-2-13;1-3(6)8-2-4(5)7;;/h10-11,13,16H,2-9,12H2,1H3,(H2,23,24,25);9-10,12,14,30H,1-8,11H2,(H2,21,22,23);9-11,13,20H,1-8H2,(H2,19,21,22);2H2,1H3;1H4;1H
InChIKeyRIEISUBGRLNUGQ-UHFFFAOYSA-N
XLogP2.29
TPSA466.16 Ų
H-Bond Donors5
H-Bond Acceptors36
Rotatable Bonds14
Heavy Atoms105
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001491.48
LogP ≤ 52.29
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1036

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}

Analyze 1-[4-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-2-hydroxyethanone;[2-[4-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-2-oxoethyl] acetate;(2-chloro-2-oxoethyl) acetate;methane;5-(2-morpholin-4-yl-9-piperidin-4-ylpurin-6-yl)pyrimidin-2-amine;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-2-hydroxyethanone;[2-[4-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-2-oxoethyl] acetate;(2-chloro-2-oxoethyl) acetate;methane;5-(2-morpholin-4-yl-9-piperidin-4-ylpurin-6-yl)pyrimidin-2-amine;hydrochloride?
The IUPAC name of 1-[4-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-2-hydroxyethanone;[2-[4-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-2-oxoethyl] acetate;(2-chloro-2-oxoethyl) acetate;methane;5-(2-morpholin-4-yl-9-piperidin-4-ylpurin-6-yl)pyrimidin-2-amine;hydrochloride (CID 158189827) is 1-[4-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-2-hydroxyethanone;[2-[4-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-2-oxoethyl] acetate;(2-chloro-2-oxoethyl) acetate;methane;5-(2-morpholin-4-yl-9-piperidin-4-ylpurin-6-yl)pyrimidin-2-amine;hydrochloride.
What is the SMILES notation for 1-[4-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-2-hydroxyethanone;[2-[4-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-2-oxoethyl] acetate;(2-chloro-2-oxoethyl) acetate;methane;5-(2-morpholin-4-yl-9-piperidin-4-ylpurin-6-yl)pyrimidin-2-amine;hydrochloride?
The canonical SMILES for 1-[4-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-2-hydroxyethanone;[2-[4-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-2-oxoethyl] acetate;(2-chloro-2-oxoethyl) acetate;methane;5-(2-morpholin-4-yl-9-piperidin-4-ylpurin-6-yl)pyrimidin-2-amine;hydrochloride is C.CC(=O)OCC(=O)Cl.CC(=O)OCC(=O)N1CCC(n2cnc3c(-c4cnc(N)nc4)nc(N4CCOCC4)nc32)CC1.Cl.Nc1ncc(-c2nc(N3CCOCC3)nc3c2ncn3C2CCN(C(=O)CO)CC2)cn1.Nc1ncc(-c2nc(N3CCOCC3)nc3c2ncn3C2CCNCC2)cn1.
What is the InChIKey of 1-[4-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-2-hydroxyethanone;[2-[4-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-2-oxoethyl] acetate;(2-chloro-2-oxoethyl) acetate;methane;5-(2-morpholin-4-yl-9-piperidin-4-ylpurin-6-yl)pyrimidin-2-amine;hydrochloride?
The InChIKey is RIEISUBGRLNUGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N9O4.C20H25N9O3.C18H23N9O.C4H5ClO3.CH4.ClH/c1-14(32)35-12-17(33)29-4-2-16(3-5-29)31-13-26-19-18(15-10-24-21(23)25-11-15)27-22(28-20(19)31)30-6-8-34-9-7-30;21-19-22-9-13(10-23-19)16-17-18(26-20(25-16)28-5-7-32-8-6-28)29(12-24-17)14-1-3-27(4-2-14)15(31)11-30;19-17-21-9-12(10-22-17)14-15-16(25-18(24-14)26-5-7-28-8-6-26)27(11-23-15)13-1-3-20-4-2-13;1-3(6)8-2-4(5)7;;/h10-11,13,16H,2-9,12H2,1H3,(H2,23,24,25);9-10,12,14,30H,1-8,11H2,(H2,21,22,23);9-11,13,20H,1-8H2,(H2,19,21,22);2H2,1H3;1H4;1H.
What are the key properties of 1-[4-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-2-hydroxyethanone;[2-[4-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-2-oxoethyl] acetate;(2-chloro-2-oxoethyl) acetate;methane;5-(2-morpholin-4-yl-9-piperidin-4-ylpurin-6-yl)pyrimidin-2-amine;hydrochloride?
1-[4-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-2-hydroxyethanone;[2-[4-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-2-oxoethyl] acetate;(2-chloro-2-oxoethyl) acetate;methane;5-(2-morpholin-4-yl-9-piperidin-4-ylpurin-6-yl)pyrimidin-2-amine;hydrochloride has a molecular weight of 1491.48 g/mol, XLogP of 2.29, 14 rotatable bonds, 5 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-2-hydroxyethanone;[2-[4-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-2-oxoethyl] acetate;(2-chloro-2-oxoethyl) acetate;methane;5-(2-morpholin-4-yl-9-piperidin-4-ylpurin-6-yl)pyrimidin-2-amine;hydrochloride is sourced from PubChem (CID 158189827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).