5-[2-chloro-9-(oxan-4-yl)purin-6-yl]-4-methylpyrimidin-2-amine;2,6-dichloro-9-(oxan-4-yl)purine;5-(1,5-dimethyl-2,4-dioxa-3-borabicyclo[3.1.0]hexan-3-yl)-4-methylpyrimidin-2-amine;4-methyl-5-[2-morpholin-4-yl-9-(oxan-4-yl)purin-6-yl]pyrimidin-2-amine

C54H64BCl3N22O6 — CID 161410922

IUPAC5-[2-chloro-9-(oxan-4-yl)purin-6-yl]-4-methylpyrimidin-2-amine;2,6-dichloro-9-(oxan-4-yl)purine;5-(1,5-dimethyl-2,4-dioxa-3-borabicyclo[3.1.0]hexan-3-yl)-4-methylpyrimidin-2-amine;4-methyl-5-[2-morpholin-4-yl-9-(oxan-4-yl)purin-6-yl]pyrimidin-2-amine
SMILESCc1nc(N)ncc1-c1nc(Cl)nc2c1ncn2C1CCOCC1.Cc1nc(N)ncc1-c1nc(N2CCOCC2)nc2c1ncn2C1CCOCC1.Cc1nc(N)ncc1B1OC2(C)CC2(C)O1.Clc1nc(Cl)c2ncn(C3CCOCC3)c2n1
InChIInChI=1S/C19H24N8O2.C15H16ClN7O.C10H14BN3O2.C10H10Cl2N4O/c1-12-14(10-21-18(20)23-12)15-16-17(25-19(24-15)26-4-8-29-9-5-26)27(11-22-16)13-2-6-28-7-3-13;1-8-10(6-18-15(17)20-8)11-12-13(22-14(16)21-11)23(7-19-12)9-2-4-24-5-3-9;1-6-7(4-13-8(12)14-6)11-15-9(2)5-10(9,3)16-11;11-8-7-9(15-10(12)14-8)16(5-13-7)6-1-3-17-4-2-6/h10-11,13H,2-9H2,1H3,(H2,20,21,23);6-7,9H,2-5H2,1H3,(H2,17,18,20);4H,5H2,1-3H3,(H2,12,13,14);5-6H,1-4H2
InChIKeyVVLMIFLMKAUKLC-UHFFFAOYSA-N
MW1234.42 g/mol
LogP6.06
Rot. Bonds7

About 5-[2-chloro-9-(oxan-4-yl)purin-6-yl]-4-methylpyrimidin-2-amine;2,6-dichloro-9-(oxan-4-yl)purine;5-(1,5-dimethyl-2,4-dioxa-3-borabicyclo[3.1.0]hexan-3-yl)-4-methylpyrimidin-2-amine;4-methyl-5-[2-morpholin-4-yl-9-(oxan-4-yl)purin-6-yl]pyrimidin-2-amine

5-[2-chloro-9-(oxan-4-yl)purin-6-yl]-4-methylpyrimidin-2-amine;2,6-dichloro-9-(oxan-4-yl)purine;5-(1,5-dimethyl-2,4-dioxa-3-borabicyclo[3.1.0]hexan-3-yl)-4-methylpyrimidin-2-amine;4-methyl-5-[2-morpholin-4-yl-9-(oxan-4-yl)purin-6-yl]pyrimidin-2-amine (PubChem CID 161410922) has the molecular formula C54H64BCl3N22O6 and a molecular weight of 1234.42 g/mol. Its IUPAC name is 5-[2-chloro-9-(oxan-4-yl)purin-6-yl]-4-methylpyrimidin-2-amine;2,6-dichloro-9-(oxan-4-yl)purine;5-(1,5-dimethyl-2,4-dioxa-3-borabicyclo[3.1.0]hexan-3-yl)-4-methylpyrimidin-2-amine;4-methyl-5-[2-morpholin-4-yl-9-(oxan-4-yl)purin-6-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-[2-chloro-9-(oxan-4-yl)purin-6-yl]-4-methylpyrimidin-2-amine;2,6-dichloro-9-(oxan-4-yl)purine;5-(1,5-dimethyl-2,4-dioxa-3-borabicyclo[3.1.0]hexan-3-yl)-4-methylpyrimidin-2-amine;4-methyl-5-[2-morpholin-4-yl-9-(oxan-4-yl)purin-6-yl]pyrimidin-2-amine
PubChem CID161410922
Molecular FormulaC54H64BCl3N22O6
Molecular Weight1234.42 g/mol
Exact Mass1232.45
IUPAC Name5-[2-chloro-9-(oxan-4-yl)purin-6-yl]-4-methylpyrimidin-2-amine;2,6-dichloro-9-(oxan-4-yl)purine;5-(1,5-dimethyl-2,4-dioxa-3-borabicyclo[3.1.0]hexan-3-yl)-4-methylpyrimidin-2-amine;4-methyl-5-[2-morpholin-4-yl-9-(oxan-4-yl)purin-6-yl]pyrimidin-2-amine
SMILESCc1nc(N)ncc1-c1nc(Cl)nc2c1ncn2C1CCOCC1.Cc1nc(N)ncc1-c1nc(N2CCOCC2)nc2c1ncn2C1CCOCC1.Cc1nc(N)ncc1B1OC2(C)CC2(C)O1.Clc1nc(Cl)c2ncn(C3CCOCC3)c2n1
InChIInChI=1S/C19H24N8O2.C15H16ClN7O.C10H14BN3O2.C10H10Cl2N4O/c1-12-14(10-21-18(20)23-12)15-16-17(25-19(24-15)26-4-8-29-9-5-26)27(11-22-16)13-2-6-28-7-3-13;1-8-10(6-18-15(17)20-8)11-12-13(22-14(16)21-11)23(7-19-12)9-2-4-24-5-3-9;1-6-7(4-13-8(12)14-6)11-15-9(2)5-10(9,3)16-11;11-8-7-9(15-10(12)14-8)16(5-13-7)6-1-3-17-4-2-6/h10-11,13H,2-9H2,1H3,(H2,20,21,23);6-7,9H,2-5H2,1H3,(H2,17,18,20);4H,5H2,1-3H3,(H2,12,13,14);5-6H,1-4H2
InChIKeyVVLMIFLMKAUKLC-UHFFFAOYSA-N
XLogP6.06
TPSA344.82 Ų
H-Bond Donors3
H-Bond Acceptors28
Rotatable Bonds7
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001234.42
LogP ≤ 56.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

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

Analyze 5-[2-chloro-9-(oxan-4-yl)purin-6-yl]-4-methylpyrimidin-2-amine;2,6-dichloro-9-(oxan-4-yl)purine;5-(1,5-dimethyl-2,4-dioxa-3-borabicyclo[3.1.0]hexan-3-yl)-4-methylpyrimidin-2-amine;4-methyl-5-[2-morpholin-4-yl-9-(oxan-4-yl)purin-6-yl]pyrimidin-2-amine with MolForge

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Related Compounds

2-(2-aminopyrimidin-5-yl)-N-cyclopropyl-N-ethyl-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-4-amine;5-[4-(2-azabicyclo[2.1.1]hexan-2-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]-3-chloropyridin-2-amine;5-[(6R)-4-(2-azabicyclo[2.1.1]hexan-2-yl)-6-methyl-8,9-dihydro-6H-purino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine;5-[6,6-dimethyl-4-[3-(trifluoromethyl)pyrrolidin-1-yl]-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine
CID 157420230
2-(2-aminopyrimidin-5-yl)-N-cyclopropyl-N-ethyl-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-4-amine;5-[4-(2-azabicyclo[2.1.1]hexan-2-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]-3-chloropyridin-2-amine;5-[(6S,8S)-4-(2-azabicyclo[2.1.1]hexan-2-yl)-6,8-dimethyl-8,9-dihydro-6H-purino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine;5-[(6R)-4-(2-azabicyclo[2.1.1]hexan-2-yl)-6-methyl-8,9-dihydro-6H-purino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine;5-[6,6-dimethyl-4-[3-(trifluoromethyl)pyrrolidin-1-yl]-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine
CID 160079207
5-[9-[2-Methoxy-1-[[5-[2-morpholin-4-yl-9-(oxolan-3-yl)purin-6-yl]pyrimidin-2-yl]amino]ethyl]-2-morpholin-4-ylpurin-6-yl]-4-methylpyrimidin-2-amine
CID 70267469
N-[1-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]-2-methoxyethyl]-5-(9-butan-2-yl-2-morpholin-4-ylpurin-6-yl)-4-methylpyrimidin-2-amine
CID 70268772
5-[2-Morpholin-4-yl-9-[1-[[5-(2-morpholin-4-yl-9-pyrrolidin-3-ylpurin-6-yl)pyrimidin-2-yl]amino]propyl]purin-6-yl]pyrimidin-2-amine
CID 70269089
Bis[2-[3-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]pyrrolidin-1-yl]-4-methylpiperazin-1-yl]methanone
CID 141253943
5-[9-[1-Methoxy-3-[[5-[2-morpholin-4-yl-9-(oxolan-3-yl)purin-6-yl]pyrimidin-2-yl]amino]propan-2-yl]-2-morpholin-4-ylpurin-6-yl]-4-methylpyrimidin-2-amine
CID 143785491
N-[2-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]-3-methoxypropyl]-5-(9-butan-2-yl-2-morpholin-4-ylpurin-6-yl)-4-methylpyrimidin-2-amine
CID 143785500
5-[2-Morpholin-4-yl-9-[1-[[5-(2-morpholin-4-yl-9-pyrrolidin-3-ylpurin-6-yl)pyrimidin-2-yl]amino]butan-2-yl]purin-6-yl]pyrimidin-2-amine
CID 143785501
2,6-Dichloro-9-(1-methoxypropan-2-yl)purine;5-[9-(1-methoxypropan-2-yl)-2-morpholin-4-ylpurin-6-yl]pyridin-2-amine
CID 157901777
[3-[6-(2-Aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]pyrrolidin-1-yl]-(4-methylpiperazin-1-yl)methanone;4-methylpiperazine-1-carbonyl chloride;5-(2-morpholin-4-yl-9-pyrrolidin-3-ylpurin-6-yl)pyrimidin-2-amine;hydrochloride
CID 158367901
5-(9-Butan-2-yl-2-chloropurin-6-yl)pyrimidin-2-amine;5-(9-butan-2-yl-2-morpholin-4-ylpurin-6-yl)pyrimidin-2-amine
CID 158488661

Frequently Asked Questions

What is the IUPAC name of 5-[2-chloro-9-(oxan-4-yl)purin-6-yl]-4-methylpyrimidin-2-amine;2,6-dichloro-9-(oxan-4-yl)purine;5-(1,5-dimethyl-2,4-dioxa-3-borabicyclo[3.1.0]hexan-3-yl)-4-methylpyrimidin-2-amine;4-methyl-5-[2-morpholin-4-yl-9-(oxan-4-yl)purin-6-yl]pyrimidin-2-amine?
The IUPAC name of 5-[2-chloro-9-(oxan-4-yl)purin-6-yl]-4-methylpyrimidin-2-amine;2,6-dichloro-9-(oxan-4-yl)purine;5-(1,5-dimethyl-2,4-dioxa-3-borabicyclo[3.1.0]hexan-3-yl)-4-methylpyrimidin-2-amine;4-methyl-5-[2-morpholin-4-yl-9-(oxan-4-yl)purin-6-yl]pyrimidin-2-amine (CID 161410922) is 5-[2-chloro-9-(oxan-4-yl)purin-6-yl]-4-methylpyrimidin-2-amine;2,6-dichloro-9-(oxan-4-yl)purine;5-(1,5-dimethyl-2,4-dioxa-3-borabicyclo[3.1.0]hexan-3-yl)-4-methylpyrimidin-2-amine;4-methyl-5-[2-morpholin-4-yl-9-(oxan-4-yl)purin-6-yl]pyrimidin-2-amine.
What is the SMILES notation for 5-[2-chloro-9-(oxan-4-yl)purin-6-yl]-4-methylpyrimidin-2-amine;2,6-dichloro-9-(oxan-4-yl)purine;5-(1,5-dimethyl-2,4-dioxa-3-borabicyclo[3.1.0]hexan-3-yl)-4-methylpyrimidin-2-amine;4-methyl-5-[2-morpholin-4-yl-9-(oxan-4-yl)purin-6-yl]pyrimidin-2-amine?
The canonical SMILES for 5-[2-chloro-9-(oxan-4-yl)purin-6-yl]-4-methylpyrimidin-2-amine;2,6-dichloro-9-(oxan-4-yl)purine;5-(1,5-dimethyl-2,4-dioxa-3-borabicyclo[3.1.0]hexan-3-yl)-4-methylpyrimidin-2-amine;4-methyl-5-[2-morpholin-4-yl-9-(oxan-4-yl)purin-6-yl]pyrimidin-2-amine is Cc1nc(N)ncc1-c1nc(Cl)nc2c1ncn2C1CCOCC1.Cc1nc(N)ncc1-c1nc(N2CCOCC2)nc2c1ncn2C1CCOCC1.Cc1nc(N)ncc1B1OC2(C)CC2(C)O1.Clc1nc(Cl)c2ncn(C3CCOCC3)c2n1.
What is the InChIKey of 5-[2-chloro-9-(oxan-4-yl)purin-6-yl]-4-methylpyrimidin-2-amine;2,6-dichloro-9-(oxan-4-yl)purine;5-(1,5-dimethyl-2,4-dioxa-3-borabicyclo[3.1.0]hexan-3-yl)-4-methylpyrimidin-2-amine;4-methyl-5-[2-morpholin-4-yl-9-(oxan-4-yl)purin-6-yl]pyrimidin-2-amine?
The InChIKey is VVLMIFLMKAUKLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N8O2.C15H16ClN7O.C10H14BN3O2.C10H10Cl2N4O/c1-12-14(10-21-18(20)23-12)15-16-17(25-19(24-15)26-4-8-29-9-5-26)27(11-22-16)13-2-6-28-7-3-13;1-8-10(6-18-15(17)20-8)11-12-13(22-14(16)21-11)23(7-19-12)9-2-4-24-5-3-9;1-6-7(4-13-8(12)14-6)11-15-9(2)5-10(9,3)16-11;11-8-7-9(15-10(12)14-8)16(5-13-7)6-1-3-17-4-2-6/h10-11,13H,2-9H2,1H3,(H2,20,21,23);6-7,9H,2-5H2,1H3,(H2,17,18,20);4H,5H2,1-3H3,(H2,12,13,14);5-6H,1-4H2.
What are the key properties of 5-[2-chloro-9-(oxan-4-yl)purin-6-yl]-4-methylpyrimidin-2-amine;2,6-dichloro-9-(oxan-4-yl)purine;5-(1,5-dimethyl-2,4-dioxa-3-borabicyclo[3.1.0]hexan-3-yl)-4-methylpyrimidin-2-amine;4-methyl-5-[2-morpholin-4-yl-9-(oxan-4-yl)purin-6-yl]pyrimidin-2-amine?
5-[2-chloro-9-(oxan-4-yl)purin-6-yl]-4-methylpyrimidin-2-amine;2,6-dichloro-9-(oxan-4-yl)purine;5-(1,5-dimethyl-2,4-dioxa-3-borabicyclo[3.1.0]hexan-3-yl)-4-methylpyrimidin-2-amine;4-methyl-5-[2-morpholin-4-yl-9-(oxan-4-yl)purin-6-yl]pyrimidin-2-amine has a molecular weight of 1234.42 g/mol, XLogP of 6.06, 7 rotatable bonds, 3 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-chloro-9-(oxan-4-yl)purin-6-yl]-4-methylpyrimidin-2-amine;2,6-dichloro-9-(oxan-4-yl)purine;5-(1,5-dimethyl-2,4-dioxa-3-borabicyclo[3.1.0]hexan-3-yl)-4-methylpyrimidin-2-amine;4-methyl-5-[2-morpholin-4-yl-9-(oxan-4-yl)purin-6-yl]pyrimidin-2-amine is sourced from PubChem (CID 161410922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).