8-methoxy-2-(oxan-4-ylmethoxy)-9-[[4-[6-(pyrrolidin-1-ylmethyl)-3-pyridinyl]phenyl]methyl]purin-6-amine

C29H35N7O3 — CID 58234531

IUPAC8-methoxy-2-(oxan-4-ylmethoxy)-9-[[4-[6-(pyrrolidin-1-ylmethyl)-3-pyridinyl]phenyl]methyl]purin-6-amine
SMILESCOc1nc2c(N)nc(OCC3CCOCC3)nc2n1Cc1ccc(-c2ccc(CN3CCCC3)nc2)cc1
InChIInChI=1S/C29H35N7O3/c1-37-29-32-25-26(30)33-28(39-19-21-10-14-38-15-11-21)34-27(25)36(29)17-20-4-6-22(7-5-20)23-8-9-24(31-16-23)18-35-12-2-3-13-35/h4-9,16,21H,2-3,10-15,17-19H2,1H3,(H2,30,33,34)
InChIKeyBNYHKYGUGWDVFN-UHFFFAOYSA-N
MW529.65 g/mol
LogP3.93
Rot. Bonds9

About 8-methoxy-2-(oxan-4-ylmethoxy)-9-[[4-[6-(pyrrolidin-1-ylmethyl)-3-pyridinyl]phenyl]methyl]purin-6-amine

8-methoxy-2-(oxan-4-ylmethoxy)-9-[[4-[6-(pyrrolidin-1-ylmethyl)-3-pyridinyl]phenyl]methyl]purin-6-amine (PubChem CID 58234531) has the molecular formula C29H35N7O3 and a molecular weight of 529.65 g/mol. Its IUPAC name is 8-methoxy-2-(oxan-4-ylmethoxy)-9-[[4-[6-(pyrrolidin-1-ylmethyl)-3-pyridinyl]phenyl]methyl]purin-6-amine.

Molecular Properties

Compound Name8-methoxy-2-(oxan-4-ylmethoxy)-9-[[4-[6-(pyrrolidin-1-ylmethyl)-3-pyridinyl]phenyl]methyl]purin-6-amine
PubChem CID58234531
Molecular FormulaC29H35N7O3
Molecular Weight529.65 g/mol
Exact Mass529.28
IUPAC Name8-methoxy-2-(oxan-4-ylmethoxy)-9-[[4-[6-(pyrrolidin-1-ylmethyl)-3-pyridinyl]phenyl]methyl]purin-6-amine
SMILESCOc1nc2c(N)nc(OCC3CCOCC3)nc2n1Cc1ccc(-c2ccc(CN3CCCC3)nc2)cc1
InChIInChI=1S/C29H35N7O3/c1-37-29-32-25-26(30)33-28(39-19-21-10-14-38-15-11-21)34-27(25)36(29)17-20-4-6-22(7-5-20)23-8-9-24(31-16-23)18-35-12-2-3-13-35/h4-9,16,21H,2-3,10-15,17-19H2,1H3,(H2,30,33,34)
InChIKeyBNYHKYGUGWDVFN-UHFFFAOYSA-N
XLogP3.93
TPSA113.44 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.65
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 8-methoxy-2-(oxan-4-ylmethoxy)-9-[[4-[6-(pyrrolidin-1-ylmethyl)-3-pyridinyl]phenyl]methyl]purin-6-amine?
The IUPAC name of 8-methoxy-2-(oxan-4-ylmethoxy)-9-[[4-[6-(pyrrolidin-1-ylmethyl)-3-pyridinyl]phenyl]methyl]purin-6-amine (CID 58234531) is 8-methoxy-2-(oxan-4-ylmethoxy)-9-[[4-[6-(pyrrolidin-1-ylmethyl)-3-pyridinyl]phenyl]methyl]purin-6-amine.
What is the SMILES notation for 8-methoxy-2-(oxan-4-ylmethoxy)-9-[[4-[6-(pyrrolidin-1-ylmethyl)-3-pyridinyl]phenyl]methyl]purin-6-amine?
The canonical SMILES for 8-methoxy-2-(oxan-4-ylmethoxy)-9-[[4-[6-(pyrrolidin-1-ylmethyl)-3-pyridinyl]phenyl]methyl]purin-6-amine is COc1nc2c(N)nc(OCC3CCOCC3)nc2n1Cc1ccc(-c2ccc(CN3CCCC3)nc2)cc1.
What is the InChIKey of 8-methoxy-2-(oxan-4-ylmethoxy)-9-[[4-[6-(pyrrolidin-1-ylmethyl)-3-pyridinyl]phenyl]methyl]purin-6-amine?
The InChIKey is BNYHKYGUGWDVFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N7O3/c1-37-29-32-25-26(30)33-28(39-19-21-10-14-38-15-11-21)34-27(25)36(29)17-20-4-6-22(7-5-20)23-8-9-24(31-16-23)18-35-12-2-3-13-35/h4-9,16,21H,2-3,10-15,17-19H2,1H3,(H2,30,33,34).
What are the key properties of 8-methoxy-2-(oxan-4-ylmethoxy)-9-[[4-[6-(pyrrolidin-1-ylmethyl)-3-pyridinyl]phenyl]methyl]purin-6-amine?
8-methoxy-2-(oxan-4-ylmethoxy)-9-[[4-[6-(pyrrolidin-1-ylmethyl)-3-pyridinyl]phenyl]methyl]purin-6-amine has a molecular weight of 529.65 g/mol, XLogP of 3.93, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methoxy-2-(oxan-4-ylmethoxy)-9-[[4-[6-(pyrrolidin-1-ylmethyl)-3-pyridinyl]phenyl]methyl]purin-6-amine is sourced from PubChem (CID 58234531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).