4-[2-chloro-6-[(3,3-dimethyl-4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine

C18H26ClN5O3S2 — CID 86619258

IUPAC4-[2-chloro-6-[(3,3-dimethyl-4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine
SMILESCC1(C)CN(Cc2cc3nc(Cl)nc(N4CCOCC4)c3s2)CCN1S(C)(=O)=O
InChIInChI=1S/C18H26ClN5O3S2/c1-18(2)12-22(4-5-24(18)29(3,25)26)11-13-10-14-15(28-13)16(21-17(19)20-14)23-6-8-27-9-7-23/h10H,4-9,11-12H2,1-3H3
InChIKeyGFCLQVRATZAVJC-UHFFFAOYSA-N
MW460.03 g/mol
LogP2.04
Rot. Bonds4

About 4-[2-chloro-6-[(3,3-dimethyl-4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine

4-[2-chloro-6-[(3,3-dimethyl-4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine (PubChem CID 86619258) has the molecular formula C18H26ClN5O3S2 and a molecular weight of 460.03 g/mol. Its IUPAC name is 4-[2-chloro-6-[(3,3-dimethyl-4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine.

Molecular Properties

Compound Name4-[2-chloro-6-[(3,3-dimethyl-4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine
PubChem CID86619258
Molecular FormulaC18H26ClN5O3S2
Molecular Weight460.03 g/mol
Exact Mass459.12
IUPAC Name4-[2-chloro-6-[(3,3-dimethyl-4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine
SMILESCC1(C)CN(Cc2cc3nc(Cl)nc(N4CCOCC4)c3s2)CCN1S(C)(=O)=O
InChIInChI=1S/C18H26ClN5O3S2/c1-18(2)12-22(4-5-24(18)29(3,25)26)11-13-10-14-15(28-13)16(21-17(19)20-14)23-6-8-27-9-7-23/h10H,4-9,11-12H2,1-3H3
InChIKeyGFCLQVRATZAVJC-UHFFFAOYSA-N
XLogP2.04
TPSA78.87 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.03
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[2-chloro-6-[(3,3-dimethyl-4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine?
The IUPAC name of 4-[2-chloro-6-[(3,3-dimethyl-4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine (CID 86619258) is 4-[2-chloro-6-[(3,3-dimethyl-4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine.
What is the SMILES notation for 4-[2-chloro-6-[(3,3-dimethyl-4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine?
The canonical SMILES for 4-[2-chloro-6-[(3,3-dimethyl-4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine is CC1(C)CN(Cc2cc3nc(Cl)nc(N4CCOCC4)c3s2)CCN1S(C)(=O)=O.
What is the InChIKey of 4-[2-chloro-6-[(3,3-dimethyl-4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine?
The InChIKey is GFCLQVRATZAVJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26ClN5O3S2/c1-18(2)12-22(4-5-24(18)29(3,25)26)11-13-10-14-15(28-13)16(21-17(19)20-14)23-6-8-27-9-7-23/h10H,4-9,11-12H2,1-3H3.
What are the key properties of 4-[2-chloro-6-[(3,3-dimethyl-4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine?
4-[2-chloro-6-[(3,3-dimethyl-4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine has a molecular weight of 460.03 g/mol, XLogP of 2.04, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-chloro-6-[(3,3-dimethyl-4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine is sourced from PubChem (CID 86619258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).