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

C29H29N7O2 — CID 121464172

IUPAC6-N-cyclopropyl-2-N-[4-(2-methoxyphenyl)quinolin-6-yl]-9-(oxan-2-yl)purine-2,6-diamine
SMILESCOc1ccccc1-c1ccnc2ccc(Nc3nc(NC4CC4)c4ncn(C5CCCCO5)c4n3)cc12
InChIInChI=1S/C29H29N7O2/c1-37-24-7-3-2-6-21(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)25-8-4-5-15-38-25/h2-3,6-7,11-14,16-18,25H,4-5,8-10,15H2,1H3,(H2,32,33,34,35)
InChIKeyCWAOUWFQPVAEOG-UHFFFAOYSA-N
MW507.60 g/mol
LogP6.07
Rot. Bonds7

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

6-N-cyclopropyl-2-N-[4-(2-methoxyphenyl)quinolin-6-yl]-9-(oxan-2-yl)purine-2,6-diamine (PubChem CID 121464172) has the molecular formula C29H29N7O2 and a molecular weight of 507.60 g/mol. Its IUPAC name is 6-N-cyclopropyl-2-N-[4-(2-methoxyphenyl)quinolin-6-yl]-9-(oxan-2-yl)purine-2,6-diamine.

Molecular Properties

Compound Name6-N-cyclopropyl-2-N-[4-(2-methoxyphenyl)quinolin-6-yl]-9-(oxan-2-yl)purine-2,6-diamine
PubChem CID121464172
Molecular FormulaC29H29N7O2
Molecular Weight507.60 g/mol
Exact Mass507.24
IUPAC Name6-N-cyclopropyl-2-N-[4-(2-methoxyphenyl)quinolin-6-yl]-9-(oxan-2-yl)purine-2,6-diamine
SMILESCOc1ccccc1-c1ccnc2ccc(Nc3nc(NC4CC4)c4ncn(C5CCCCO5)c4n3)cc12
InChIInChI=1S/C29H29N7O2/c1-37-24-7-3-2-6-21(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)25-8-4-5-15-38-25/h2-3,6-7,11-14,16-18,25H,4-5,8-10,15H2,1H3,(H2,32,33,34,35)
InChIKeyCWAOUWFQPVAEOG-UHFFFAOYSA-N
XLogP6.07
TPSA99.01 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.60
LogP ≤ 56.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-N-cyclopropyl-2-N-[4-(2-methoxyphenyl)quinolin-6-yl]-9-(oxan-2-yl)purine-2,6-diamine?
The IUPAC name of 6-N-cyclopropyl-2-N-[4-(2-methoxyphenyl)quinolin-6-yl]-9-(oxan-2-yl)purine-2,6-diamine (CID 121464172) is 6-N-cyclopropyl-2-N-[4-(2-methoxyphenyl)quinolin-6-yl]-9-(oxan-2-yl)purine-2,6-diamine.
What is the SMILES notation for 6-N-cyclopropyl-2-N-[4-(2-methoxyphenyl)quinolin-6-yl]-9-(oxan-2-yl)purine-2,6-diamine?
The canonical SMILES for 6-N-cyclopropyl-2-N-[4-(2-methoxyphenyl)quinolin-6-yl]-9-(oxan-2-yl)purine-2,6-diamine is COc1ccccc1-c1ccnc2ccc(Nc3nc(NC4CC4)c4ncn(C5CCCCO5)c4n3)cc12.
What is the InChIKey of 6-N-cyclopropyl-2-N-[4-(2-methoxyphenyl)quinolin-6-yl]-9-(oxan-2-yl)purine-2,6-diamine?
The InChIKey is CWAOUWFQPVAEOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N7O2/c1-37-24-7-3-2-6-21(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)25-8-4-5-15-38-25/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-methoxyphenyl)quinolin-6-yl]-9-(oxan-2-yl)purine-2,6-diamine?
6-N-cyclopropyl-2-N-[4-(2-methoxyphenyl)quinolin-6-yl]-9-(oxan-2-yl)purine-2,6-diamine has a molecular weight of 507.60 g/mol, XLogP of 6.07, 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-methoxyphenyl)quinolin-6-yl]-9-(oxan-2-yl)purine-2,6-diamine is sourced from PubChem (CID 121464172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).