4-[4-[5-(cyclopropylsulfonylmethyl)-6-methoxy-3-pyridinyl]-7-[(4-methoxypiperidin-1-yl)methyl]-6-methylthieno[3,2-d]pyrimidin-2-yl]morpholine;1-ethyl-4-methoxypiperidin-1-ium;methoxycyclohexane

C43H69N6O7S2+ — CID 159280714

IUPAC4-[4-[5-(cyclopropylsulfonylmethyl)-6-methoxy-3-pyridinyl]-7-[(4-methoxypiperidin-1-yl)methyl]-6-methylthieno[3,2-d]pyrimidin-2-yl]morpholine;1-ethyl-4-methoxypiperidin-1-ium;methoxycyclohexane
SMILESCC[NH+]1CCC(OC)CC1.COC1CCCCC1.COc1ncc(-c2nc(N3CCOCC3)nc3c(CN4CCC(OC)CC4)c(C)sc23)cc1CS(=O)(=O)C1CC1
InChIInChI=1S/C28H37N5O5S2.C8H17NO.C7H14O/c1-18-23(16-32-8-6-21(36-2)7-9-32)25-26(39-18)24(30-28(31-25)33-10-12-38-13-11-33)19-14-20(27(37-3)29-15-19)17-40(34,35)22-4-5-22;1-3-9-6-4-8(10-2)5-7-9;1-8-7-5-3-2-4-6-7/h14-15,21-22H,4-13,16-17H2,1-3H3;8H,3-7H2,1-2H3;7H,2-6H2,1H3/p+1
InChIKeyNXDFXMHYGVQJIZ-UHFFFAOYSA-O
MW846.19 g/mol
LogP5.26
Rot. Bonds12

About 4-[4-[5-(cyclopropylsulfonylmethyl)-6-methoxy-3-pyridinyl]-7-[(4-methoxypiperidin-1-yl)methyl]-6-methylthieno[3,2-d]pyrimidin-2-yl]morpholine;1-ethyl-4-methoxypiperidin-1-ium;methoxycyclohexane

4-[4-[5-(cyclopropylsulfonylmethyl)-6-methoxy-3-pyridinyl]-7-[(4-methoxypiperidin-1-yl)methyl]-6-methylthieno[3,2-d]pyrimidin-2-yl]morpholine;1-ethyl-4-methoxypiperidin-1-ium;methoxycyclohexane (PubChem CID 159280714) has the molecular formula C43H69N6O7S2+ and a molecular weight of 846.19 g/mol. Its IUPAC name is 4-[4-[5-(cyclopropylsulfonylmethyl)-6-methoxy-3-pyridinyl]-7-[(4-methoxypiperidin-1-yl)methyl]-6-methylthieno[3,2-d]pyrimidin-2-yl]morpholine;1-ethyl-4-methoxypiperidin-1-ium;methoxycyclohexane.

Molecular Properties

Compound Name4-[4-[5-(cyclopropylsulfonylmethyl)-6-methoxy-3-pyridinyl]-7-[(4-methoxypiperidin-1-yl)methyl]-6-methylthieno[3,2-d]pyrimidin-2-yl]morpholine;1-ethyl-4-methoxypiperidin-1-ium;methoxycyclohexane
PubChem CID159280714
Molecular FormulaC43H69N6O7S2+
Molecular Weight846.19 g/mol
Exact Mass845.47
IUPAC Name4-[4-[5-(cyclopropylsulfonylmethyl)-6-methoxy-3-pyridinyl]-7-[(4-methoxypiperidin-1-yl)methyl]-6-methylthieno[3,2-d]pyrimidin-2-yl]morpholine;1-ethyl-4-methoxypiperidin-1-ium;methoxycyclohexane
SMILESCC[NH+]1CCC(OC)CC1.COC1CCCCC1.COc1ncc(-c2nc(N3CCOCC3)nc3c(CN4CCC(OC)CC4)c(C)sc23)cc1CS(=O)(=O)C1CC1
InChIInChI=1S/C28H37N5O5S2.C8H17NO.C7H14O/c1-18-23(16-32-8-6-21(36-2)7-9-32)25-26(39-18)24(30-28(31-25)33-10-12-38-13-11-33)19-14-20(27(37-3)29-15-19)17-40(34,35)22-4-5-22;1-3-9-6-4-8(10-2)5-7-9;1-8-7-5-3-2-4-6-7/h14-15,21-22H,4-13,16-17H2,1-3H3;8H,3-7H2,1-2H3;7H,2-6H2,1H3/p+1
InChIKeyNXDFXMHYGVQJIZ-UHFFFAOYSA-O
XLogP5.26
TPSA129.88 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500846.19
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Analyze 4-[4-[5-(cyclopropylsulfonylmethyl)-6-methoxy-3-pyridinyl]-7-[(4-methoxypiperidin-1-yl)methyl]-6-methylthieno[3,2-d]pyrimidin-2-yl]morpholine;1-ethyl-4-methoxypiperidin-1-ium;methoxycyclohexane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-(cyclopropylsulfonylmethyl)-6-methoxy-3-pyridinyl]-7-[(4-methoxypiperidin-1-yl)methyl]-6-methylthieno[3,2-d]pyrimidin-2-yl]morpholine;1-ethyl-4-methoxypiperidin-1-ium;methoxycyclohexane?
The IUPAC name of 4-[4-[5-(cyclopropylsulfonylmethyl)-6-methoxy-3-pyridinyl]-7-[(4-methoxypiperidin-1-yl)methyl]-6-methylthieno[3,2-d]pyrimidin-2-yl]morpholine;1-ethyl-4-methoxypiperidin-1-ium;methoxycyclohexane (CID 159280714) is 4-[4-[5-(cyclopropylsulfonylmethyl)-6-methoxy-3-pyridinyl]-7-[(4-methoxypiperidin-1-yl)methyl]-6-methylthieno[3,2-d]pyrimidin-2-yl]morpholine;1-ethyl-4-methoxypiperidin-1-ium;methoxycyclohexane.
What is the SMILES notation for 4-[4-[5-(cyclopropylsulfonylmethyl)-6-methoxy-3-pyridinyl]-7-[(4-methoxypiperidin-1-yl)methyl]-6-methylthieno[3,2-d]pyrimidin-2-yl]morpholine;1-ethyl-4-methoxypiperidin-1-ium;methoxycyclohexane?
The canonical SMILES for 4-[4-[5-(cyclopropylsulfonylmethyl)-6-methoxy-3-pyridinyl]-7-[(4-methoxypiperidin-1-yl)methyl]-6-methylthieno[3,2-d]pyrimidin-2-yl]morpholine;1-ethyl-4-methoxypiperidin-1-ium;methoxycyclohexane is CC[NH+]1CCC(OC)CC1.COC1CCCCC1.COc1ncc(-c2nc(N3CCOCC3)nc3c(CN4CCC(OC)CC4)c(C)sc23)cc1CS(=O)(=O)C1CC1.
What is the InChIKey of 4-[4-[5-(cyclopropylsulfonylmethyl)-6-methoxy-3-pyridinyl]-7-[(4-methoxypiperidin-1-yl)methyl]-6-methylthieno[3,2-d]pyrimidin-2-yl]morpholine;1-ethyl-4-methoxypiperidin-1-ium;methoxycyclohexane?
The InChIKey is NXDFXMHYGVQJIZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H37N5O5S2.C8H17NO.C7H14O/c1-18-23(16-32-8-6-21(36-2)7-9-32)25-26(39-18)24(30-28(31-25)33-10-12-38-13-11-33)19-14-20(27(37-3)29-15-19)17-40(34,35)22-4-5-22;1-3-9-6-4-8(10-2)5-7-9;1-8-7-5-3-2-4-6-7/h14-15,21-22H,4-13,16-17H2,1-3H3;8H,3-7H2,1-2H3;7H,2-6H2,1H3/p+1.
What are the key properties of 4-[4-[5-(cyclopropylsulfonylmethyl)-6-methoxy-3-pyridinyl]-7-[(4-methoxypiperidin-1-yl)methyl]-6-methylthieno[3,2-d]pyrimidin-2-yl]morpholine;1-ethyl-4-methoxypiperidin-1-ium;methoxycyclohexane?
4-[4-[5-(cyclopropylsulfonylmethyl)-6-methoxy-3-pyridinyl]-7-[(4-methoxypiperidin-1-yl)methyl]-6-methylthieno[3,2-d]pyrimidin-2-yl]morpholine;1-ethyl-4-methoxypiperidin-1-ium;methoxycyclohexane has a molecular weight of 846.19 g/mol, XLogP of 5.26, 12 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[5-(cyclopropylsulfonylmethyl)-6-methoxy-3-pyridinyl]-7-[(4-methoxypiperidin-1-yl)methyl]-6-methylthieno[3,2-d]pyrimidin-2-yl]morpholine;1-ethyl-4-methoxypiperidin-1-ium;methoxycyclohexane is sourced from PubChem (CID 159280714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).