5-chloro-4-(6-methoxy-3-pyridinyl)-3-[2-methyl-9-(oxan-2-yl)purin-6-yl]pyridin-2-amine

C22H22ClN7O2 — CID 142788989

IUPAC5-chloro-4-(6-methoxy-3-pyridinyl)-3-[2-methyl-9-(oxan-2-yl)purin-6-yl]pyridin-2-amine
SMILESCOc1ccc(-c2c(Cl)cnc(N)c2-c2nc(C)nc3c2ncn3C2CCCCO2)cn1
InChIInChI=1S/C22H22ClN7O2/c1-12-28-19(20-22(29-12)30(11-27-20)16-5-3-4-8-32-16)18-17(14(23)10-26-21(18)24)13-6-7-15(31-2)25-9-13/h6-7,9-11,16H,3-5,8H2,1-2H3,(H2,24,26)
InChIKeyGFZFLFLEBVCXRP-UHFFFAOYSA-N
MW451.92 g/mol
LogP4.20
Rot. Bonds4

About 5-chloro-4-(6-methoxy-3-pyridinyl)-3-[2-methyl-9-(oxan-2-yl)purin-6-yl]pyridin-2-amine

5-chloro-4-(6-methoxy-3-pyridinyl)-3-[2-methyl-9-(oxan-2-yl)purin-6-yl]pyridin-2-amine (PubChem CID 142788989) has the molecular formula C22H22ClN7O2 and a molecular weight of 451.92 g/mol. Its IUPAC name is 5-chloro-4-(6-methoxy-3-pyridinyl)-3-[2-methyl-9-(oxan-2-yl)purin-6-yl]pyridin-2-amine.

Molecular Properties

Compound Name5-chloro-4-(6-methoxy-3-pyridinyl)-3-[2-methyl-9-(oxan-2-yl)purin-6-yl]pyridin-2-amine
PubChem CID142788989
Molecular FormulaC22H22ClN7O2
Molecular Weight451.92 g/mol
Exact Mass451.15
IUPAC Name5-chloro-4-(6-methoxy-3-pyridinyl)-3-[2-methyl-9-(oxan-2-yl)purin-6-yl]pyridin-2-amine
SMILESCOc1ccc(-c2c(Cl)cnc(N)c2-c2nc(C)nc3c2ncn3C2CCCCO2)cn1
InChIInChI=1S/C22H22ClN7O2/c1-12-28-19(20-22(29-12)30(11-27-20)16-5-3-4-8-32-16)18-17(14(23)10-26-21(18)24)13-6-7-15(31-2)25-9-13/h6-7,9-11,16H,3-5,8H2,1-2H3,(H2,24,26)
InChIKeyGFZFLFLEBVCXRP-UHFFFAOYSA-N
XLogP4.20
TPSA113.86 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.92
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-(6-methoxy-3-pyridinyl)-3-[2-methyl-9-(oxan-2-yl)purin-6-yl]pyridin-2-amine?
The IUPAC name of 5-chloro-4-(6-methoxy-3-pyridinyl)-3-[2-methyl-9-(oxan-2-yl)purin-6-yl]pyridin-2-amine (CID 142788989) is 5-chloro-4-(6-methoxy-3-pyridinyl)-3-[2-methyl-9-(oxan-2-yl)purin-6-yl]pyridin-2-amine.
What is the SMILES notation for 5-chloro-4-(6-methoxy-3-pyridinyl)-3-[2-methyl-9-(oxan-2-yl)purin-6-yl]pyridin-2-amine?
The canonical SMILES for 5-chloro-4-(6-methoxy-3-pyridinyl)-3-[2-methyl-9-(oxan-2-yl)purin-6-yl]pyridin-2-amine is COc1ccc(-c2c(Cl)cnc(N)c2-c2nc(C)nc3c2ncn3C2CCCCO2)cn1.
What is the InChIKey of 5-chloro-4-(6-methoxy-3-pyridinyl)-3-[2-methyl-9-(oxan-2-yl)purin-6-yl]pyridin-2-amine?
The InChIKey is GFZFLFLEBVCXRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN7O2/c1-12-28-19(20-22(29-12)30(11-27-20)16-5-3-4-8-32-16)18-17(14(23)10-26-21(18)24)13-6-7-15(31-2)25-9-13/h6-7,9-11,16H,3-5,8H2,1-2H3,(H2,24,26).
What are the key properties of 5-chloro-4-(6-methoxy-3-pyridinyl)-3-[2-methyl-9-(oxan-2-yl)purin-6-yl]pyridin-2-amine?
5-chloro-4-(6-methoxy-3-pyridinyl)-3-[2-methyl-9-(oxan-2-yl)purin-6-yl]pyridin-2-amine has a molecular weight of 451.92 g/mol, XLogP of 4.20, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-(6-methoxy-3-pyridinyl)-3-[2-methyl-9-(oxan-2-yl)purin-6-yl]pyridin-2-amine is sourced from PubChem (CID 142788989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).