9-butan-2-yl-2,6-dichloropurine;5-(9-butan-2-yl-2-morpholin-4-ylpurin-6-yl)pyridin-2-amine

C27H33Cl2N11O — CID 158100431

IUPAC9-butan-2-yl-2,6-dichloropurine;5-(9-butan-2-yl-2-morpholin-4-ylpurin-6-yl)pyridin-2-amine
SMILESCCC(C)n1cnc2c(-c3ccc(N)nc3)nc(N3CCOCC3)nc21.CCC(C)n1cnc2c(Cl)nc(Cl)nc21
InChIInChI=1S/C18H23N7O.C9H10Cl2N4/c1-3-12(2)25-11-21-16-15(13-4-5-14(19)20-10-13)22-18(23-17(16)25)24-6-8-26-9-7-24;1-3-5(2)15-4-12-6-7(10)13-9(11)14-8(6)15/h4-5,10-12H,3,6-9H2,1-2H3,(H2,19,20);4-5H,3H2,1-2H3
InChIKeyFPEPCMZJVZFLDX-UHFFFAOYSA-N
MW598.54 g/mol
LogP5.38
Rot. Bonds6

About 9-butan-2-yl-2,6-dichloropurine;5-(9-butan-2-yl-2-morpholin-4-ylpurin-6-yl)pyridin-2-amine

9-butan-2-yl-2,6-dichloropurine;5-(9-butan-2-yl-2-morpholin-4-ylpurin-6-yl)pyridin-2-amine (PubChem CID 158100431) has the molecular formula C27H33Cl2N11O and a molecular weight of 598.54 g/mol. Its IUPAC name is 9-butan-2-yl-2,6-dichloropurine;5-(9-butan-2-yl-2-morpholin-4-ylpurin-6-yl)pyridin-2-amine.

Molecular Properties

Compound Name9-butan-2-yl-2,6-dichloropurine;5-(9-butan-2-yl-2-morpholin-4-ylpurin-6-yl)pyridin-2-amine
PubChem CID158100431
Molecular FormulaC27H33Cl2N11O
Molecular Weight598.54 g/mol
Exact Mass597.22
IUPAC Name9-butan-2-yl-2,6-dichloropurine;5-(9-butan-2-yl-2-morpholin-4-ylpurin-6-yl)pyridin-2-amine
SMILESCCC(C)n1cnc2c(-c3ccc(N)nc3)nc(N3CCOCC3)nc21.CCC(C)n1cnc2c(Cl)nc(Cl)nc21
InChIInChI=1S/C18H23N7O.C9H10Cl2N4/c1-3-12(2)25-11-21-16-15(13-4-5-14(19)20-10-13)22-18(23-17(16)25)24-6-8-26-9-7-24;1-3-5(2)15-4-12-6-7(10)13-9(11)14-8(6)15/h4-5,10-12H,3,6-9H2,1-2H3,(H2,19,20);4-5H,3H2,1-2H3
InChIKeyFPEPCMZJVZFLDX-UHFFFAOYSA-N
XLogP5.38
TPSA138.58 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500598.54
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze 9-butan-2-yl-2,6-dichloropurine;5-(9-butan-2-yl-2-morpholin-4-ylpurin-6-yl)pyridin-2-amine with MolForge

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Related Compounds

5-(9-butan-2-yl-2-chloropurin-6-yl)pyridin-2-amine
CID 87179929
9-[(2R)-butan-2-yl]-2-morpholin-4-ylpurin-6-amine
CID 69098224
5-(2-morpholin-4-yl-9-propan-2-ylpurin-6-yl)pyrimidin-2-amine
CID 70224122
5-[9-[1-[[5-(9-cyclopentyl-2-morpholin-4-ylpurin-6-yl)-2-pyridinyl]amino]propyl]-2-morpholin-4-ylpurin-6-yl]pyridin-2-amine
CID 70271202
5-[9-(1-methoxypropan-2-yl)-2-morpholin-4-ylpurin-6-yl]pyrazin-2-amine
CID 44600625
5-[9-(3-methylbutan-2-yl)-2-morpholin-4-ylpurin-6-yl]pyrazin-2-amine
CID 44600460
6-(2-aminopyrimidin-5-yl)-9-butan-2-yl-2-morpholin-4-yl-N-propan-2-ylpurin-8-amine
CID 46937823
4-(6-amino-3-pyridinyl)-2-morpholin-4-ylpyrimidin-5-amine
CID 59507841
5-(9-benzyl-2-morpholin-4-ylpurin-6-yl)pyrimidin-2-amine
CID 59588823
5-[9-(2,2-dimethylpropyl)-2-morpholin-4-ylpurin-6-yl]pyrazin-2-amine
CID 44600929
1-[2-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]phenyl]ethanol
CID 67221249
5-(2-morpholin-4-ylpyrimidin-5-yl)pyridin-2-amine
CID 122622421

Frequently Asked Questions

What is the IUPAC name of 9-butan-2-yl-2,6-dichloropurine;5-(9-butan-2-yl-2-morpholin-4-ylpurin-6-yl)pyridin-2-amine?
The IUPAC name of 9-butan-2-yl-2,6-dichloropurine;5-(9-butan-2-yl-2-morpholin-4-ylpurin-6-yl)pyridin-2-amine (CID 158100431) is 9-butan-2-yl-2,6-dichloropurine;5-(9-butan-2-yl-2-morpholin-4-ylpurin-6-yl)pyridin-2-amine.
What is the SMILES notation for 9-butan-2-yl-2,6-dichloropurine;5-(9-butan-2-yl-2-morpholin-4-ylpurin-6-yl)pyridin-2-amine?
The canonical SMILES for 9-butan-2-yl-2,6-dichloropurine;5-(9-butan-2-yl-2-morpholin-4-ylpurin-6-yl)pyridin-2-amine is CCC(C)n1cnc2c(-c3ccc(N)nc3)nc(N3CCOCC3)nc21.CCC(C)n1cnc2c(Cl)nc(Cl)nc21.
What is the InChIKey of 9-butan-2-yl-2,6-dichloropurine;5-(9-butan-2-yl-2-morpholin-4-ylpurin-6-yl)pyridin-2-amine?
The InChIKey is FPEPCMZJVZFLDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N7O.C9H10Cl2N4/c1-3-12(2)25-11-21-16-15(13-4-5-14(19)20-10-13)22-18(23-17(16)25)24-6-8-26-9-7-24;1-3-5(2)15-4-12-6-7(10)13-9(11)14-8(6)15/h4-5,10-12H,3,6-9H2,1-2H3,(H2,19,20);4-5H,3H2,1-2H3.
What are the key properties of 9-butan-2-yl-2,6-dichloropurine;5-(9-butan-2-yl-2-morpholin-4-ylpurin-6-yl)pyridin-2-amine?
9-butan-2-yl-2,6-dichloropurine;5-(9-butan-2-yl-2-morpholin-4-ylpurin-6-yl)pyridin-2-amine has a molecular weight of 598.54 g/mol, XLogP of 5.38, 6 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 9-butan-2-yl-2,6-dichloropurine;5-(9-butan-2-yl-2-morpholin-4-ylpurin-6-yl)pyridin-2-amine is sourced from PubChem (CID 158100431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).