3-(bromomethyl)pyridine;2-chloro-6-(3-phenylmethoxyphenyl)-9-(pyridin-3-ylmethyl)purine;2,6-dichloro-7H-purine;2,6-dichloro-9-(pyridin-3-ylmethyl)purine;3-[2-morpholin-4-yl-9-(pyridin-3-ylmethyl)purin-6-yl]phenol;4-[6-(3-phenylmethoxyphenyl)-9-(pyridin-3-ylmethyl)purin-2-yl]morpholine;hydrochloride — IUPAC name, SMILES, InChIKey & properties

Name: 3-(bromomethyl)pyridine;2-chloro-6-(3-phenylmethoxyphenyl)-9-(pyridin-3-ylmethyl)purine;2,6-dichloro-7H-purine;2,6-dichloro-9-(pyridin-3-ylmethyl)purine;3-[2-morpholin-4-yl-9-(pyridin-3-ylmethyl)purin-6-yl]phenol;4-[6-(3-phenylmethoxyphenyl)-9-(pyridin-3-ylmethyl)purin-2-yl]morpholine;hydrochloride — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 3-(bromomethyl)pyridine;2-chloro-6-(3-phenylmethoxyphenyl)-9-(pyridin-3-ylmethyl)purine;2,6-dichloro-7H-purine;2,6-dichloro-9-(pyridin-3-ylmethyl)purine;3-[2-morpholin-4-yl-9-(pyridin-3-ylmethyl)purin-6-yl]phenol;4-[6-(3-phenylmethoxyphenyl)-9-(pyridin-3-ylmethyl)purin-2-yl]morpholine;hydrochloride

3-(bromomethyl)pyridine;2-chloro-6-(3-phenylmethoxyphenyl)-9-(pyridin-3-ylmethyl)purine;2,6-dichloro-7H-purine;2,6-dichloro-9-(pyridin-3-ylmethyl)purine;3-[2-morpholin-4-yl-9-(pyridin-3-ylmethyl)purin-6-yl]phenol;4-[6-(3-phenylmethoxyphenyl)-9-(pyridin-3-ylmethyl)purin-2-yl]morpholine;hydrochloride (PubChem CID 158029037) has the molecular formula C95H80BrCl6N27O5 and a molecular weight of 1972.49 g/mol. Its IUPAC name is 3-(bromomethyl)pyridine;2-chloro-6-(3-phenylmethoxyphenyl)-9-(pyridin-3-ylmethyl)purine;2,6-dichloro-7H-purine;2,6-dichloro-9-(pyridin-3-ylmethyl)purine;3-[2-morpholin-4-yl-9-(pyridin-3-ylmethyl)purin-6-yl]phenol;4-[6-(3-phenylmethoxyphenyl)-9-(pyridin-3-ylmethyl)purin-2-yl]morpholine;hydrochloride.

Molecular Properties

Compound Name	3-(bromomethyl)pyridine;2-chloro-6-(3-phenylmethoxyphenyl)-9-(pyridin-3-ylmethyl)purine;2,6-dichloro-7H-purine;2,6-dichloro-9-(pyridin-3-ylmethyl)purine;3-[2-morpholin-4-yl-9-(pyridin-3-ylmethyl)purin-6-yl]phenol;4-[6-(3-phenylmethoxyphenyl)-9-(pyridin-3-ylmethyl)purin-2-yl]morpholine;hydrochloride
PubChem CID	158029037
Molecular Formula	C95H80BrCl6N27O5
Molecular Weight	1972.49 g/mol
Exact Mass	1967.42
IUPAC Name	3-(bromomethyl)pyridine;2-chloro-6-(3-phenylmethoxyphenyl)-9-(pyridin-3-ylmethyl)purine;2,6-dichloro-7H-purine;2,6-dichloro-9-(pyridin-3-ylmethyl)purine;3-[2-morpholin-4-yl-9-(pyridin-3-ylmethyl)purin-6-yl]phenol;4-[6-(3-phenylmethoxyphenyl)-9-(pyridin-3-ylmethyl)purin-2-yl]morpholine;hydrochloride
SMILES	BrCc1cccnc1.Cl.Clc1nc(-c2cccc(OCc3ccccc3)c2)c2ncn(Cc3cccnc3)c2n1.Clc1nc(Cl)c2[nH]cnc2n1.Clc1nc(Cl)c2ncn(Cc3cccnc3)c2n1.Oc1cccc(-c2nc(N3CCOCC3)nc3c2ncn3Cc2cccnc2)c1.c1ccc(COc2cccc(-c3nc(N4CCOCC4)nc4c3ncn4Cc3cccnc3)c2)cc1
InChI	InChI=1S/C28H26N6O2.C24H18ClN5O.C21H20N6O2.C11H7Cl2N5.C6H6BrN.C5H2Cl2N4.ClH/c1-2-6-21(7-3-1)19-36-24-10-4-9-23(16-24)25-26-27(32-28(31-25)33-12-14-35-15-13-33)34(20-30-26)18-22-8-5-11-29-17-22;25-24-28-21(19-9-4-10-20(12-19)31-15-17-6-2-1-3-7-17)22-23(29-24)30(16-27-22)14-18-8-5-11-26-13-18;28-17-5-1-4-16(11-17)18-19-20(25-21(24-18)26-7-9-29-10-8-26)27(14-23-19)13-15-3-2-6-22-12-15;12-9-8-10(17-11(13)16-9)18(6-15-8)5-7-2-1-3-14-4-7;7-4-6-2-1-3-8-5-6;6-3-2-4(9-1-8-2)11-5(7)10-3;/h1-11,16-17,20H,12-15,18-19H2;1-13,16H,14-15H2;1-6,11-12,14,28H,7-10,13H2;1-4,6H,5H2;1-3,5H,4H2;1H,(H,8,9,10,11);1H
InChIKey	SVNIQMJWZBDZLZ-UHFFFAOYSA-N
XLogP	18.63
TPSA	356.94 Å²
H-Bond Donors	2
H-Bond Acceptors	31
Rotatable Bonds	20
Heavy Atoms	134
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1972.49
LogP ≤ 5	18.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

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

Analyze 3-(bromomethyl)pyridine;2-chloro-6-(3-phenylmethoxyphenyl)-9-(pyridin-3-ylmethyl)purine;2,6-dichloro-7H-purine;2,6-dichloro-9-(pyridin-3-ylmethyl)purine;3-[2-morpholin-4-yl-9-(pyridin-3-ylmethyl)purin-6-yl]phenol;4-[6-(3-phenylmethoxyphenyl)-9-(pyridin-3-ylmethyl)purin-2-yl]morpholine;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)pyridine;2-chloro-6-(3-phenylmethoxyphenyl)-9-(pyridin-3-ylmethyl)purine;2,6-dichloro-7H-purine;2,6-dichloro-9-(pyridin-3-ylmethyl)purine;3-[2-morpholin-4-yl-9-(pyridin-3-ylmethyl)purin-6-yl]phenol;4-[6-(3-phenylmethoxyphenyl)-9-(pyridin-3-ylmethyl)purin-2-yl]morpholine;hydrochloride?

The IUPAC name of 3-(bromomethyl)pyridine;2-chloro-6-(3-phenylmethoxyphenyl)-9-(pyridin-3-ylmethyl)purine;2,6-dichloro-7H-purine;2,6-dichloro-9-(pyridin-3-ylmethyl)purine;3-[2-morpholin-4-yl-9-(pyridin-3-ylmethyl)purin-6-yl]phenol;4-[6-(3-phenylmethoxyphenyl)-9-(pyridin-3-ylmethyl)purin-2-yl]morpholine;hydrochloride (CID 158029037) is 3-(bromomethyl)pyridine;2-chloro-6-(3-phenylmethoxyphenyl)-9-(pyridin-3-ylmethyl)purine;2,6-dichloro-7H-purine;2,6-dichloro-9-(pyridin-3-ylmethyl)purine;3-[2-morpholin-4-yl-9-(pyridin-3-ylmethyl)purin-6-yl]phenol;4-[6-(3-phenylmethoxyphenyl)-9-(pyridin-3-ylmethyl)purin-2-yl]morpholine;hydrochloride.

What is the SMILES notation for 3-(bromomethyl)pyridine;2-chloro-6-(3-phenylmethoxyphenyl)-9-(pyridin-3-ylmethyl)purine;2,6-dichloro-7H-purine;2,6-dichloro-9-(pyridin-3-ylmethyl)purine;3-[2-morpholin-4-yl-9-(pyridin-3-ylmethyl)purin-6-yl]phenol;4-[6-(3-phenylmethoxyphenyl)-9-(pyridin-3-ylmethyl)purin-2-yl]morpholine;hydrochloride?

The canonical SMILES for 3-(bromomethyl)pyridine;2-chloro-6-(3-phenylmethoxyphenyl)-9-(pyridin-3-ylmethyl)purine;2,6-dichloro-7H-purine;2,6-dichloro-9-(pyridin-3-ylmethyl)purine;3-[2-morpholin-4-yl-9-(pyridin-3-ylmethyl)purin-6-yl]phenol;4-[6-(3-phenylmethoxyphenyl)-9-(pyridin-3-ylmethyl)purin-2-yl]morpholine;hydrochloride is BrCc1cccnc1.Cl.Clc1nc(-c2cccc(OCc3ccccc3)c2)c2ncn(Cc3cccnc3)c2n1.Clc1nc(Cl)c2[nH]cnc2n1.Clc1nc(Cl)c2ncn(Cc3cccnc3)c2n1.Oc1cccc(-c2nc(N3CCOCC3)nc3c2ncn3Cc2cccnc2)c1.c1ccc(COc2cccc(-c3nc(N4CCOCC4)nc4c3ncn4Cc3cccnc3)c2)cc1.

What is the InChIKey of 3-(bromomethyl)pyridine;2-chloro-6-(3-phenylmethoxyphenyl)-9-(pyridin-3-ylmethyl)purine;2,6-dichloro-7H-purine;2,6-dichloro-9-(pyridin-3-ylmethyl)purine;3-[2-morpholin-4-yl-9-(pyridin-3-ylmethyl)purin-6-yl]phenol;4-[6-(3-phenylmethoxyphenyl)-9-(pyridin-3-ylmethyl)purin-2-yl]morpholine;hydrochloride?

The InChIKey is SVNIQMJWZBDZLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N6O2.C24H18ClN5O.C21H20N6O2.C11H7Cl2N5.C6H6BrN.C5H2Cl2N4.ClH/c1-2-6-21(7-3-1)19-36-24-10-4-9-23(16-24)25-26-27(32-28(31-25)33-12-14-35-15-13-33)34(20-30-26)18-22-8-5-11-29-17-22;25-24-28-21(19-9-4-10-20(12-19)31-15-17-6-2-1-3-7-17)22-23(29-24)30(16-27-22)14-18-8-5-11-26-13-18;28-17-5-1-4-16(11-17)18-19-20(25-21(24-18)26-7-9-29-10-8-26)27(14-23-19)13-15-3-2-6-22-12-15;12-9-8-10(17-11(13)16-9)18(6-15-8)5-7-2-1-3-14-4-7;7-4-6-2-1-3-8-5-6;6-3-2-4(9-1-8-2)11-5(7)10-3;/h1-11,16-17,20H,12-15,18-19H2;1-13,16H,14-15H2;1-6,11-12,14,28H,7-10,13H2;1-4,6H,5H2;1-3,5H,4H2;1H,(H,8,9,10,11);1H.

What are the key properties of 3-(bromomethyl)pyridine;2-chloro-6-(3-phenylmethoxyphenyl)-9-(pyridin-3-ylmethyl)purine;2,6-dichloro-7H-purine;2,6-dichloro-9-(pyridin-3-ylmethyl)purine;3-[2-morpholin-4-yl-9-(pyridin-3-ylmethyl)purin-6-yl]phenol;4-[6-(3-phenylmethoxyphenyl)-9-(pyridin-3-ylmethyl)purin-2-yl]morpholine;hydrochloride?

Where does this data come from?

All data for 3-(bromomethyl)pyridine;2-chloro-6-(3-phenylmethoxyphenyl)-9-(pyridin-3-ylmethyl)purine;2,6-dichloro-7H-purine;2,6-dichloro-9-(pyridin-3-ylmethyl)purine;3-[2-morpholin-4-yl-9-(pyridin-3-ylmethyl)purin-6-yl]phenol;4-[6-(3-phenylmethoxyphenyl)-9-(pyridin-3-ylmethyl)purin-2-yl]morpholine;hydrochloride is sourced from PubChem (CID 158029037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).