6-N-cyclopropyl-2-N-[4-(2-methylsulfanylphenyl)quinolin-6-yl]-9-(oxan-2-yl)purine-2,6-diamine

C29H29N7OS — CID 121464156

IUPAC6-N-cyclopropyl-2-N-[4-(2-methylsulfanylphenyl)quinolin-6-yl]-9-(oxan-2-yl)purine-2,6-diamine
SMILESCSc1ccccc1-c1ccnc2ccc(Nc3nc(NC4CC4)c4ncn(C5CCCCO5)c4n3)cc12
InChIInChI=1S/C29H29N7OS/c1-38-24-7-3-2-6-21(24)20-13-14-30-23-12-11-19(16-22(20)23)33-29-34-27(32-18-9-10-18)26-28(35-29)36(17-31-26)25-8-4-5-15-37-25/h2-3,6-7,11-14,16-18,25H,4-5,8-10,15H2,1H3,(H2,32,33,34,35)
InChIKeyNGJZVGPANMWLAO-UHFFFAOYSA-N
MW523.67 g/mol
LogP6.78
Rot. Bonds7

About 6-N-cyclopropyl-2-N-[4-(2-methylsulfanylphenyl)quinolin-6-yl]-9-(oxan-2-yl)purine-2,6-diamine

6-N-cyclopropyl-2-N-[4-(2-methylsulfanylphenyl)quinolin-6-yl]-9-(oxan-2-yl)purine-2,6-diamine (PubChem CID 121464156) has the molecular formula C29H29N7OS and a molecular weight of 523.67 g/mol. Its IUPAC name is 6-N-cyclopropyl-2-N-[4-(2-methylsulfanylphenyl)quinolin-6-yl]-9-(oxan-2-yl)purine-2,6-diamine.

Molecular Properties

Compound Name6-N-cyclopropyl-2-N-[4-(2-methylsulfanylphenyl)quinolin-6-yl]-9-(oxan-2-yl)purine-2,6-diamine
PubChem CID121464156
Molecular FormulaC29H29N7OS
Molecular Weight523.67 g/mol
Exact Mass523.22
IUPAC Name6-N-cyclopropyl-2-N-[4-(2-methylsulfanylphenyl)quinolin-6-yl]-9-(oxan-2-yl)purine-2,6-diamine
SMILESCSc1ccccc1-c1ccnc2ccc(Nc3nc(NC4CC4)c4ncn(C5CCCCO5)c4n3)cc12
InChIInChI=1S/C29H29N7OS/c1-38-24-7-3-2-6-21(24)20-13-14-30-23-12-11-19(16-22(20)23)33-29-34-27(32-18-9-10-18)26-28(35-29)36(17-31-26)25-8-4-5-15-37-25/h2-3,6-7,11-14,16-18,25H,4-5,8-10,15H2,1H3,(H2,32,33,34,35)
InChIKeyNGJZVGPANMWLAO-UHFFFAOYSA-N
XLogP6.78
TPSA89.78 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.67
LogP ≤ 56.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 6-N-cyclopropyl-2-N-[4-(2-methylsulfanylphenyl)quinolin-6-yl]-9-(oxan-2-yl)purine-2,6-diamine with MolForge

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Related Compounds

6-N-cyclopropyl-2-N-[4-(2-methoxyphenyl)quinolin-6-yl]-9-(oxan-2-yl)purine-2,6-diamine
CID 121464172
N-[6-ethoxy-9-(oxan-2-yl)purin-2-yl]-4-piperazin-1-ylquinolin-6-amine
CID 121464168
methyl 5-[4-[[6-(cyclohexylamino)-9-(oxan-2-yl)purin-2-yl]amino]phenoxy]pentanoate
CID 142735246
N-cyclopropyl-2-iodo-9-(oxan-2-yl)purin-6-amine
CID 141152403
1-N,4-N-bis[2-chloro-9-(oxan-2-yl)purin-6-yl]cyclohexane-1,4-diamine
CID 59343091
6-N-cyclopropyl-9-phenyl-2-N-quinolin-6-ylpurine-2,6-diamine
CID 117080182
2-[4-[4-[[6-(cyclohexylamino)-9-(oxan-2-yl)purin-2-yl]amino]phenyl]piperazin-1-yl]acetic acid
CID 118515627
7-[4-[[6-(cyclohexylamino)-9-(oxan-2-yl)purin-2-yl]amino]phenoxy]-N-(oxan-2-yloxy)heptanamide
CID 118515604
6-N-cyclopropyl-2-N-phenyl-9-propan-2-ylpurine-2,6-diamine
CID 117080255
N-(4-chlorophenyl)-2-methylsulfanyl-9-(oxan-2-yl)purin-6-amine
CID 146574646
N-(4-bromophenyl)-2-methylsulfanyl-9-(oxan-2-yl)purin-6-amine
CID 146574919
2-[6-(cyclobutylamino)-2-(quinolin-6-ylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 58774174

Frequently Asked Questions

What is the IUPAC name of 6-N-cyclopropyl-2-N-[4-(2-methylsulfanylphenyl)quinolin-6-yl]-9-(oxan-2-yl)purine-2,6-diamine?
The IUPAC name of 6-N-cyclopropyl-2-N-[4-(2-methylsulfanylphenyl)quinolin-6-yl]-9-(oxan-2-yl)purine-2,6-diamine (CID 121464156) is 6-N-cyclopropyl-2-N-[4-(2-methylsulfanylphenyl)quinolin-6-yl]-9-(oxan-2-yl)purine-2,6-diamine.
What is the SMILES notation for 6-N-cyclopropyl-2-N-[4-(2-methylsulfanylphenyl)quinolin-6-yl]-9-(oxan-2-yl)purine-2,6-diamine?
The canonical SMILES for 6-N-cyclopropyl-2-N-[4-(2-methylsulfanylphenyl)quinolin-6-yl]-9-(oxan-2-yl)purine-2,6-diamine is CSc1ccccc1-c1ccnc2ccc(Nc3nc(NC4CC4)c4ncn(C5CCCCO5)c4n3)cc12.
What is the InChIKey of 6-N-cyclopropyl-2-N-[4-(2-methylsulfanylphenyl)quinolin-6-yl]-9-(oxan-2-yl)purine-2,6-diamine?
The InChIKey is NGJZVGPANMWLAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N7OS/c1-38-24-7-3-2-6-21(24)20-13-14-30-23-12-11-19(16-22(20)23)33-29-34-27(32-18-9-10-18)26-28(35-29)36(17-31-26)25-8-4-5-15-37-25/h2-3,6-7,11-14,16-18,25H,4-5,8-10,15H2,1H3,(H2,32,33,34,35).
What are the key properties of 6-N-cyclopropyl-2-N-[4-(2-methylsulfanylphenyl)quinolin-6-yl]-9-(oxan-2-yl)purine-2,6-diamine?
6-N-cyclopropyl-2-N-[4-(2-methylsulfanylphenyl)quinolin-6-yl]-9-(oxan-2-yl)purine-2,6-diamine has a molecular weight of 523.67 g/mol, XLogP of 6.78, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-cyclopropyl-2-N-[4-(2-methylsulfanylphenyl)quinolin-6-yl]-9-(oxan-2-yl)purine-2,6-diamine is sourced from PubChem (CID 121464156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).