6-N-cyclohexyl-2-N-[2-methoxy-4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]phenyl]-7H-purine-2,6-diamine

C28H35N9O — CID 68749727

IUPAC6-N-cyclohexyl-2-N-[2-methoxy-4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]phenyl]-7H-purine-2,6-diamine
SMILESCOc1cc(N2CCN(Cc3ccccn3)CC2)ccc1Nc1nc(NC2CCCCC2)c2[nH]cnc2n1
InChIInChI=1S/C28H35N9O/c1-38-24-17-22(37-15-13-36(14-16-37)18-21-9-5-6-12-29-21)10-11-23(24)33-28-34-26-25(30-19-31-26)27(35-28)32-20-7-3-2-4-8-20/h5-6,9-12,17,19-20H,2-4,7-8,13-16,18H2,1H3,(H3,30,31,32,33,34,35)
InChIKeyMMBOXQXVTMVCCQ-UHFFFAOYSA-N
MW513.65 g/mol
LogP4.57
Rot. Bonds8

About 6-N-cyclohexyl-2-N-[2-methoxy-4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]phenyl]-7H-purine-2,6-diamine

6-N-cyclohexyl-2-N-[2-methoxy-4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]phenyl]-7H-purine-2,6-diamine (PubChem CID 68749727) has the molecular formula C28H35N9O and a molecular weight of 513.65 g/mol. Its IUPAC name is 6-N-cyclohexyl-2-N-[2-methoxy-4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]phenyl]-7H-purine-2,6-diamine.

Molecular Properties

Compound Name6-N-cyclohexyl-2-N-[2-methoxy-4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]phenyl]-7H-purine-2,6-diamine
PubChem CID68749727
Molecular FormulaC28H35N9O
Molecular Weight513.65 g/mol
Exact Mass513.30
IUPAC Name6-N-cyclohexyl-2-N-[2-methoxy-4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]phenyl]-7H-purine-2,6-diamine
SMILESCOc1cc(N2CCN(Cc3ccccn3)CC2)ccc1Nc1nc(NC2CCCCC2)c2[nH]cnc2n1
InChIInChI=1S/C28H35N9O/c1-38-24-17-22(37-15-13-36(14-16-37)18-21-9-5-6-12-29-21)10-11-23(24)33-28-34-26-25(30-19-31-26)27(35-28)32-20-7-3-2-4-8-20/h5-6,9-12,17,19-20H,2-4,7-8,13-16,18H2,1H3,(H3,30,31,32,33,34,35)
InChIKeyMMBOXQXVTMVCCQ-UHFFFAOYSA-N
XLogP4.57
TPSA107.12 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.65
LogP ≤ 54.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-N-cyclohexyl-2-N-[2-methoxy-4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]phenyl]-7H-purine-2,6-diamine?
The IUPAC name of 6-N-cyclohexyl-2-N-[2-methoxy-4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]phenyl]-7H-purine-2,6-diamine (CID 68749727) is 6-N-cyclohexyl-2-N-[2-methoxy-4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]phenyl]-7H-purine-2,6-diamine.
What is the SMILES notation for 6-N-cyclohexyl-2-N-[2-methoxy-4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]phenyl]-7H-purine-2,6-diamine?
The canonical SMILES for 6-N-cyclohexyl-2-N-[2-methoxy-4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]phenyl]-7H-purine-2,6-diamine is COc1cc(N2CCN(Cc3ccccn3)CC2)ccc1Nc1nc(NC2CCCCC2)c2[nH]cnc2n1.
What is the InChIKey of 6-N-cyclohexyl-2-N-[2-methoxy-4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]phenyl]-7H-purine-2,6-diamine?
The InChIKey is MMBOXQXVTMVCCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N9O/c1-38-24-17-22(37-15-13-36(14-16-37)18-21-9-5-6-12-29-21)10-11-23(24)33-28-34-26-25(30-19-31-26)27(35-28)32-20-7-3-2-4-8-20/h5-6,9-12,17,19-20H,2-4,7-8,13-16,18H2,1H3,(H3,30,31,32,33,34,35).
What are the key properties of 6-N-cyclohexyl-2-N-[2-methoxy-4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]phenyl]-7H-purine-2,6-diamine?
6-N-cyclohexyl-2-N-[2-methoxy-4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]phenyl]-7H-purine-2,6-diamine has a molecular weight of 513.65 g/mol, XLogP of 4.57, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-cyclohexyl-2-N-[2-methoxy-4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]phenyl]-7H-purine-2,6-diamine is sourced from PubChem (CID 68749727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).