4-(6-chloro-7-morpholin-4-yl-2-piperazin-1-ylpteridin-4-yl)-1,4-thiazinane 1-oxide

C18H25ClN8O2S — CID 13371673

IUPAC4-(6-chloro-7-morpholin-4-yl-2-piperazin-1-ylpteridin-4-yl)-1,4-thiazinane 1-oxide
SMILESO=S1CCN(c2nc(N3CCNCC3)nc3nc(N4CCOCC4)c(Cl)nc23)CC1
InChIInChI=1S/C18H25ClN8O2S/c19-14-17(25-5-9-29-10-6-25)22-15-13(21-14)16(26-7-11-30(28)12-8-26)24-18(23-15)27-3-1-20-2-4-27/h20H,1-12H2
InChIKeyZKFHOHNZPARYGE-UHFFFAOYSA-N
MW452.97 g/mol
LogP-0.11
Rot. Bonds3

About 4-(6-chloro-7-morpholin-4-yl-2-piperazin-1-ylpteridin-4-yl)-1,4-thiazinane 1-oxide

4-(6-chloro-7-morpholin-4-yl-2-piperazin-1-ylpteridin-4-yl)-1,4-thiazinane 1-oxide (PubChem CID 13371673) has the molecular formula C18H25ClN8O2S and a molecular weight of 452.97 g/mol. Its IUPAC name is 4-(6-chloro-7-morpholin-4-yl-2-piperazin-1-ylpteridin-4-yl)-1,4-thiazinane 1-oxide.

Molecular Properties

Compound Name4-(6-chloro-7-morpholin-4-yl-2-piperazin-1-ylpteridin-4-yl)-1,4-thiazinane 1-oxide
PubChem CID13371673
Molecular FormulaC18H25ClN8O2S
Molecular Weight452.97 g/mol
Exact Mass452.15
IUPAC Name4-(6-chloro-7-morpholin-4-yl-2-piperazin-1-ylpteridin-4-yl)-1,4-thiazinane 1-oxide
SMILESO=S1CCN(c2nc(N3CCNCC3)nc3nc(N4CCOCC4)c(Cl)nc23)CC1
InChIInChI=1S/C18H25ClN8O2S/c19-14-17(25-5-9-29-10-6-25)22-15-13(21-14)16(26-7-11-30(28)12-8-26)24-18(23-15)27-3-1-20-2-4-27/h20H,1-12H2
InChIKeyZKFHOHNZPARYGE-UHFFFAOYSA-N
XLogP-0.11
TPSA99.61 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.97
LogP ≤ 5-0.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-(6-chloro-7-morpholin-4-yl-2-piperazin-1-ylpteridin-4-yl)-1,4-thiazinane 1-oxide?
The IUPAC name of 4-(6-chloro-7-morpholin-4-yl-2-piperazin-1-ylpteridin-4-yl)-1,4-thiazinane 1-oxide (CID 13371673) is 4-(6-chloro-7-morpholin-4-yl-2-piperazin-1-ylpteridin-4-yl)-1,4-thiazinane 1-oxide.
What is the SMILES notation for 4-(6-chloro-7-morpholin-4-yl-2-piperazin-1-ylpteridin-4-yl)-1,4-thiazinane 1-oxide?
The canonical SMILES for 4-(6-chloro-7-morpholin-4-yl-2-piperazin-1-ylpteridin-4-yl)-1,4-thiazinane 1-oxide is O=S1CCN(c2nc(N3CCNCC3)nc3nc(N4CCOCC4)c(Cl)nc23)CC1.
What is the InChIKey of 4-(6-chloro-7-morpholin-4-yl-2-piperazin-1-ylpteridin-4-yl)-1,4-thiazinane 1-oxide?
The InChIKey is ZKFHOHNZPARYGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClN8O2S/c19-14-17(25-5-9-29-10-6-25)22-15-13(21-14)16(26-7-11-30(28)12-8-26)24-18(23-15)27-3-1-20-2-4-27/h20H,1-12H2.
What are the key properties of 4-(6-chloro-7-morpholin-4-yl-2-piperazin-1-ylpteridin-4-yl)-1,4-thiazinane 1-oxide?
4-(6-chloro-7-morpholin-4-yl-2-piperazin-1-ylpteridin-4-yl)-1,4-thiazinane 1-oxide has a molecular weight of 452.97 g/mol, XLogP of -0.11, 3 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-chloro-7-morpholin-4-yl-2-piperazin-1-ylpteridin-4-yl)-1,4-thiazinane 1-oxide is sourced from PubChem (CID 13371673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).