4-[2-chloro-9-(oxolan-3-ylmethyl)purin-6-yl]morpholine;methane;5-[6-morpholin-4-yl-9-(oxolan-3-ylmethyl)purin-2-yl]pyrimidin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine

C43H60BClN16O6 — CID 157345720

IUPAC4-[2-chloro-9-(oxolan-3-ylmethyl)purin-6-yl]morpholine;methane;5-[6-morpholin-4-yl-9-(oxolan-3-ylmethyl)purin-2-yl]pyrimidin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine
SMILESC.CC1(C)OB(c2cnc(N)nc2)OC1(C)C.Clc1nc(N2CCOCC2)c2ncn(CC3CCOC3)c2n1.Nc1ncc(-c2nc(N3CCOCC3)c3ncn(CC4CCOC4)c3n2)cn1
InChIInChI=1S/C18H22N8O2.C14H18ClN5O2.C10H16BN3O2.CH4/c19-18-20-7-13(8-21-18)15-23-16(25-2-5-27-6-3-25)14-17(24-15)26(11-22-14)9-12-1-4-28-10-12;15-14-17-12(19-2-5-21-6-3-19)11-13(18-14)20(9-16-11)7-10-1-4-22-8-10;1-9(2)10(3,4)16-11(15-9)7-5-13-8(12)14-6-7;/h7-8,11-12H,1-6,9-10H2,(H2,19,20,21);9-10H,1-8H2;5-6H,1-4H3,(H2,12,13,14);1H4
InChIKeyBGYDAIIWOCNVAE-UHFFFAOYSA-N
MW943.32 g/mol
LogP3.09
Rot. Bonds8

About 4-[2-chloro-9-(oxolan-3-ylmethyl)purin-6-yl]morpholine;methane;5-[6-morpholin-4-yl-9-(oxolan-3-ylmethyl)purin-2-yl]pyrimidin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine

4-[2-chloro-9-(oxolan-3-ylmethyl)purin-6-yl]morpholine;methane;5-[6-morpholin-4-yl-9-(oxolan-3-ylmethyl)purin-2-yl]pyrimidin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine (PubChem CID 157345720) has the molecular formula C43H60BClN16O6 and a molecular weight of 943.32 g/mol. Its IUPAC name is 4-[2-chloro-9-(oxolan-3-ylmethyl)purin-6-yl]morpholine;methane;5-[6-morpholin-4-yl-9-(oxolan-3-ylmethyl)purin-2-yl]pyrimidin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-[2-chloro-9-(oxolan-3-ylmethyl)purin-6-yl]morpholine;methane;5-[6-morpholin-4-yl-9-(oxolan-3-ylmethyl)purin-2-yl]pyrimidin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine
PubChem CID157345720
Molecular FormulaC43H60BClN16O6
Molecular Weight943.32 g/mol
Exact Mass942.47
IUPAC Name4-[2-chloro-9-(oxolan-3-ylmethyl)purin-6-yl]morpholine;methane;5-[6-morpholin-4-yl-9-(oxolan-3-ylmethyl)purin-2-yl]pyrimidin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine
SMILESC.CC1(C)OB(c2cnc(N)nc2)OC1(C)C.Clc1nc(N2CCOCC2)c2ncn(CC3CCOC3)c2n1.Nc1ncc(-c2nc(N3CCOCC3)c3ncn(CC4CCOC4)c3n2)cn1
InChIInChI=1S/C18H22N8O2.C14H18ClN5O2.C10H16BN3O2.CH4/c19-18-20-7-13(8-21-18)15-23-16(25-2-5-27-6-3-25)14-17(24-15)26(11-22-14)9-12-1-4-28-10-12;15-14-17-12(19-2-5-21-6-3-19)11-13(18-14)20(9-16-11)7-10-1-4-22-8-10;1-9(2)10(3,4)16-11(15-9)7-5-13-8(12)14-6-7;/h7-8,11-12H,1-6,9-10H2,(H2,19,20,21);9-10H,1-8H2;5-6H,1-4H3,(H2,12,13,14);1H4
InChIKeyBGYDAIIWOCNVAE-UHFFFAOYSA-N
XLogP3.09
TPSA252.66 Ų
H-Bond Donors2
H-Bond Acceptors22
Rotatable Bonds8
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500943.32
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze 4-[2-chloro-9-(oxolan-3-ylmethyl)purin-6-yl]morpholine;methane;5-[6-morpholin-4-yl-9-(oxolan-3-ylmethyl)purin-2-yl]pyrimidin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine with MolForge

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Related Compounds

5-(9-ethyl-6-morpholin-4-ylpurin-2-yl)pyrimidin-2-amine
CID 143903048
5-[8-chloro-6-morpholin-4-yl-9-(oxolan-3-ylmethyl)purin-2-yl]pyrimidin-2-amine;(2S,6R)-2,6-dimethylpiperazine;5-[8-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-6-morpholin-4-yl-9-(oxolan-3-ylmethyl)purin-2-yl]pyrimidin-2-amine
CID 158139585
(3S)-4-[2-chloro-9-(2,2,2-trifluoroethyl)purin-6-yl]-3-methylmorpholine;5-[6-[(3S)-3-methylmorpholin-4-yl]-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine
CID 158526466
5-[9-(cyclopropylmethyl)-6-morpholin-4-ylpurin-2-yl]-N-methylpyrimidin-2-amine
CID 59333669
N,4-ditert-butyl-5-[6-morpholin-4-yl-9-(oxolan-3-ylmethyl)purin-2-yl]pyrimidin-2-amine
CID 87096831
5-[6-morpholin-4-yl-9-(3-morpholin-4-ylpropyl)purin-2-yl]pyrimidin-2-amine
CID 66909825
2,6-dichloro-9-[[(3R)-oxolan-3-yl]methyl]purine
CID 124560527
carbonic acid;N,N-ditert-butyl-5-[9-(cyclopropylmethyl)-6-morpholin-4-ylpurin-2-yl]pyrimidine-2-carboxamide
CID 66666591
5-[9-(cyclopropylmethyl)-8-(3,5-dimethylpiperazin-1-yl)-6-morpholin-4-ylpurin-2-yl]pyrimidin-2-amine
CID 66658511
5-(8-ethyl-9-methyl-6-morpholin-4-ylpurin-2-yl)pyrimidin-2-amine
CID 127049341
4-[2-chloro-9-[2-(oxan-2-yl)ethyl]purin-6-yl]morpholine
CID 141233569
3-(2-chloro-6-morpholin-4-ylpurin-9-yl)propanoic acid
CID 123591133

Frequently Asked Questions

What is the IUPAC name of 4-[2-chloro-9-(oxolan-3-ylmethyl)purin-6-yl]morpholine;methane;5-[6-morpholin-4-yl-9-(oxolan-3-ylmethyl)purin-2-yl]pyrimidin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine?
The IUPAC name of 4-[2-chloro-9-(oxolan-3-ylmethyl)purin-6-yl]morpholine;methane;5-[6-morpholin-4-yl-9-(oxolan-3-ylmethyl)purin-2-yl]pyrimidin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine (CID 157345720) is 4-[2-chloro-9-(oxolan-3-ylmethyl)purin-6-yl]morpholine;methane;5-[6-morpholin-4-yl-9-(oxolan-3-ylmethyl)purin-2-yl]pyrimidin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine.
What is the SMILES notation for 4-[2-chloro-9-(oxolan-3-ylmethyl)purin-6-yl]morpholine;methane;5-[6-morpholin-4-yl-9-(oxolan-3-ylmethyl)purin-2-yl]pyrimidin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine?
The canonical SMILES for 4-[2-chloro-9-(oxolan-3-ylmethyl)purin-6-yl]morpholine;methane;5-[6-morpholin-4-yl-9-(oxolan-3-ylmethyl)purin-2-yl]pyrimidin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine is C.CC1(C)OB(c2cnc(N)nc2)OC1(C)C.Clc1nc(N2CCOCC2)c2ncn(CC3CCOC3)c2n1.Nc1ncc(-c2nc(N3CCOCC3)c3ncn(CC4CCOC4)c3n2)cn1.
What is the InChIKey of 4-[2-chloro-9-(oxolan-3-ylmethyl)purin-6-yl]morpholine;methane;5-[6-morpholin-4-yl-9-(oxolan-3-ylmethyl)purin-2-yl]pyrimidin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine?
The InChIKey is BGYDAIIWOCNVAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N8O2.C14H18ClN5O2.C10H16BN3O2.CH4/c19-18-20-7-13(8-21-18)15-23-16(25-2-5-27-6-3-25)14-17(24-15)26(11-22-14)9-12-1-4-28-10-12;15-14-17-12(19-2-5-21-6-3-19)11-13(18-14)20(9-16-11)7-10-1-4-22-8-10;1-9(2)10(3,4)16-11(15-9)7-5-13-8(12)14-6-7;/h7-8,11-12H,1-6,9-10H2,(H2,19,20,21);9-10H,1-8H2;5-6H,1-4H3,(H2,12,13,14);1H4.
What are the key properties of 4-[2-chloro-9-(oxolan-3-ylmethyl)purin-6-yl]morpholine;methane;5-[6-morpholin-4-yl-9-(oxolan-3-ylmethyl)purin-2-yl]pyrimidin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine?
4-[2-chloro-9-(oxolan-3-ylmethyl)purin-6-yl]morpholine;methane;5-[6-morpholin-4-yl-9-(oxolan-3-ylmethyl)purin-2-yl]pyrimidin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine has a molecular weight of 943.32 g/mol, XLogP of 3.09, 8 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-chloro-9-(oxolan-3-ylmethyl)purin-6-yl]morpholine;methane;5-[6-morpholin-4-yl-9-(oxolan-3-ylmethyl)purin-2-yl]pyrimidin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine is sourced from PubChem (CID 157345720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).