4-[6-methoxy-5-(methylsulfonylmethyl)-3-pyridinyl]-6-methyl-2-piperidin-1-yl-7-(piperidin-1-ylmethyl)thieno[3,2-d]pyrimidine

C26H35N5O3S2 — CID 158058814

IUPAC4-[6-methoxy-5-(methylsulfonylmethyl)-3-pyridinyl]-6-methyl-2-piperidin-1-yl-7-(piperidin-1-ylmethyl)thieno[3,2-d]pyrimidine
SMILESCOc1ncc(-c2nc(N3CCCCC3)nc3c(CN4CCCCC4)c(C)sc23)cc1CS(C)(=O)=O
InChIInChI=1S/C26H35N5O3S2/c1-18-21(16-30-10-6-4-7-11-30)23-24(35-18)22(28-26(29-23)31-12-8-5-9-13-31)19-14-20(17-36(3,32)33)25(34-2)27-15-19/h14-15H,4-13,16-17H2,1-3H3
InChIKeyRMPLZFFESQKVHM-UHFFFAOYSA-N
MW529.73 g/mol
LogP4.59
Rot. Bonds7

About 4-[6-methoxy-5-(methylsulfonylmethyl)-3-pyridinyl]-6-methyl-2-piperidin-1-yl-7-(piperidin-1-ylmethyl)thieno[3,2-d]pyrimidine

4-[6-methoxy-5-(methylsulfonylmethyl)-3-pyridinyl]-6-methyl-2-piperidin-1-yl-7-(piperidin-1-ylmethyl)thieno[3,2-d]pyrimidine (PubChem CID 158058814) has the molecular formula C26H35N5O3S2 and a molecular weight of 529.73 g/mol. Its IUPAC name is 4-[6-methoxy-5-(methylsulfonylmethyl)-3-pyridinyl]-6-methyl-2-piperidin-1-yl-7-(piperidin-1-ylmethyl)thieno[3,2-d]pyrimidine.

Molecular Properties

Compound Name4-[6-methoxy-5-(methylsulfonylmethyl)-3-pyridinyl]-6-methyl-2-piperidin-1-yl-7-(piperidin-1-ylmethyl)thieno[3,2-d]pyrimidine
PubChem CID158058814
Molecular FormulaC26H35N5O3S2
Molecular Weight529.73 g/mol
Exact Mass529.22
IUPAC Name4-[6-methoxy-5-(methylsulfonylmethyl)-3-pyridinyl]-6-methyl-2-piperidin-1-yl-7-(piperidin-1-ylmethyl)thieno[3,2-d]pyrimidine
SMILESCOc1ncc(-c2nc(N3CCCCC3)nc3c(CN4CCCCC4)c(C)sc23)cc1CS(C)(=O)=O
InChIInChI=1S/C26H35N5O3S2/c1-18-21(16-30-10-6-4-7-11-30)23-24(35-18)22(28-26(29-23)31-12-8-5-9-13-31)19-14-20(17-36(3,32)33)25(34-2)27-15-19/h14-15H,4-13,16-17H2,1-3H3
InChIKeyRMPLZFFESQKVHM-UHFFFAOYSA-N
XLogP4.59
TPSA88.52 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.73
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[6-methoxy-5-(methylsulfonylmethyl)-3-pyridinyl]-6-methyl-2-piperidin-1-yl-7-(piperidin-1-ylmethyl)thieno[3,2-d]pyrimidine?
The IUPAC name of 4-[6-methoxy-5-(methylsulfonylmethyl)-3-pyridinyl]-6-methyl-2-piperidin-1-yl-7-(piperidin-1-ylmethyl)thieno[3,2-d]pyrimidine (CID 158058814) is 4-[6-methoxy-5-(methylsulfonylmethyl)-3-pyridinyl]-6-methyl-2-piperidin-1-yl-7-(piperidin-1-ylmethyl)thieno[3,2-d]pyrimidine.
What is the SMILES notation for 4-[6-methoxy-5-(methylsulfonylmethyl)-3-pyridinyl]-6-methyl-2-piperidin-1-yl-7-(piperidin-1-ylmethyl)thieno[3,2-d]pyrimidine?
The canonical SMILES for 4-[6-methoxy-5-(methylsulfonylmethyl)-3-pyridinyl]-6-methyl-2-piperidin-1-yl-7-(piperidin-1-ylmethyl)thieno[3,2-d]pyrimidine is COc1ncc(-c2nc(N3CCCCC3)nc3c(CN4CCCCC4)c(C)sc23)cc1CS(C)(=O)=O.
What is the InChIKey of 4-[6-methoxy-5-(methylsulfonylmethyl)-3-pyridinyl]-6-methyl-2-piperidin-1-yl-7-(piperidin-1-ylmethyl)thieno[3,2-d]pyrimidine?
The InChIKey is RMPLZFFESQKVHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N5O3S2/c1-18-21(16-30-10-6-4-7-11-30)23-24(35-18)22(28-26(29-23)31-12-8-5-9-13-31)19-14-20(17-36(3,32)33)25(34-2)27-15-19/h14-15H,4-13,16-17H2,1-3H3.
What are the key properties of 4-[6-methoxy-5-(methylsulfonylmethyl)-3-pyridinyl]-6-methyl-2-piperidin-1-yl-7-(piperidin-1-ylmethyl)thieno[3,2-d]pyrimidine?
4-[6-methoxy-5-(methylsulfonylmethyl)-3-pyridinyl]-6-methyl-2-piperidin-1-yl-7-(piperidin-1-ylmethyl)thieno[3,2-d]pyrimidine has a molecular weight of 529.73 g/mol, XLogP of 4.59, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-methoxy-5-(methylsulfonylmethyl)-3-pyridinyl]-6-methyl-2-piperidin-1-yl-7-(piperidin-1-ylmethyl)thieno[3,2-d]pyrimidine is sourced from PubChem (CID 158058814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).