4-[2-chloro-9-methyl-8-[(4-morpholin-4-ylpiperidin-1-yl)methyl]purin-6-yl]morpholine

C20H30ClN7O2 — CID 59603495

IUPAC4-[2-chloro-9-methyl-8-[(4-morpholin-4-ylpiperidin-1-yl)methyl]purin-6-yl]morpholine
SMILESCn1c(CN2CCC(N3CCOCC3)CC2)nc2c(N3CCOCC3)nc(Cl)nc21
InChIInChI=1S/C20H30ClN7O2/c1-25-16(14-26-4-2-15(3-5-26)27-6-10-29-11-7-27)22-17-18(25)23-20(21)24-19(17)28-8-12-30-13-9-28/h15H,2-14H2,1H3
InChIKeyYXBMXIYCOCGKRI-UHFFFAOYSA-N
MW435.96 g/mol
LogP1.15
Rot. Bonds4

About 4-[2-chloro-9-methyl-8-[(4-morpholin-4-ylpiperidin-1-yl)methyl]purin-6-yl]morpholine

4-[2-chloro-9-methyl-8-[(4-morpholin-4-ylpiperidin-1-yl)methyl]purin-6-yl]morpholine (PubChem CID 59603495) has the molecular formula C20H30ClN7O2 and a molecular weight of 435.96 g/mol. Its IUPAC name is 4-[2-chloro-9-methyl-8-[(4-morpholin-4-ylpiperidin-1-yl)methyl]purin-6-yl]morpholine.

Molecular Properties

Compound Name4-[2-chloro-9-methyl-8-[(4-morpholin-4-ylpiperidin-1-yl)methyl]purin-6-yl]morpholine
PubChem CID59603495
Molecular FormulaC20H30ClN7O2
Molecular Weight435.96 g/mol
Exact Mass435.21
IUPAC Name4-[2-chloro-9-methyl-8-[(4-morpholin-4-ylpiperidin-1-yl)methyl]purin-6-yl]morpholine
SMILESCn1c(CN2CCC(N3CCOCC3)CC2)nc2c(N3CCOCC3)nc(Cl)nc21
InChIInChI=1S/C20H30ClN7O2/c1-25-16(14-26-4-2-15(3-5-26)27-6-10-29-11-7-27)22-17-18(25)23-20(21)24-19(17)28-8-12-30-13-9-28/h15H,2-14H2,1H3
InChIKeyYXBMXIYCOCGKRI-UHFFFAOYSA-N
XLogP1.15
TPSA71.78 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.96
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[2-chloro-9-methyl-8-[(4-morpholin-4-ylpiperidin-1-yl)methyl]purin-6-yl]morpholine?
The IUPAC name of 4-[2-chloro-9-methyl-8-[(4-morpholin-4-ylpiperidin-1-yl)methyl]purin-6-yl]morpholine (CID 59603495) is 4-[2-chloro-9-methyl-8-[(4-morpholin-4-ylpiperidin-1-yl)methyl]purin-6-yl]morpholine.
What is the SMILES notation for 4-[2-chloro-9-methyl-8-[(4-morpholin-4-ylpiperidin-1-yl)methyl]purin-6-yl]morpholine?
The canonical SMILES for 4-[2-chloro-9-methyl-8-[(4-morpholin-4-ylpiperidin-1-yl)methyl]purin-6-yl]morpholine is Cn1c(CN2CCC(N3CCOCC3)CC2)nc2c(N3CCOCC3)nc(Cl)nc21.
What is the InChIKey of 4-[2-chloro-9-methyl-8-[(4-morpholin-4-ylpiperidin-1-yl)methyl]purin-6-yl]morpholine?
The InChIKey is YXBMXIYCOCGKRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30ClN7O2/c1-25-16(14-26-4-2-15(3-5-26)27-6-10-29-11-7-27)22-17-18(25)23-20(21)24-19(17)28-8-12-30-13-9-28/h15H,2-14H2,1H3.
What are the key properties of 4-[2-chloro-9-methyl-8-[(4-morpholin-4-ylpiperidin-1-yl)methyl]purin-6-yl]morpholine?
4-[2-chloro-9-methyl-8-[(4-morpholin-4-ylpiperidin-1-yl)methyl]purin-6-yl]morpholine has a molecular weight of 435.96 g/mol, XLogP of 1.15, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-chloro-9-methyl-8-[(4-morpholin-4-ylpiperidin-1-yl)methyl]purin-6-yl]morpholine is sourced from PubChem (CID 59603495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).