N-[2-methoxy-5-[6-methyl-7-[(4-methylpiperidin-1-yl)methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]methanesulfonamide

C25H34N6O4S2 — CID 122428063

IUPACN-[2-methoxy-5-[6-methyl-7-[(4-methylpiperidin-1-yl)methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]methanesulfonamide
SMILESCOc1ncc(-c2nc(N3CCOCC3)nc3c(CN4CCC(C)CC4)c(C)sc23)cc1NS(C)(=O)=O
InChIInChI=1S/C25H34N6O4S2/c1-16-5-7-30(8-6-16)15-19-17(2)36-23-21(27-25(28-22(19)23)31-9-11-35-12-10-31)18-13-20(29-37(4,32)33)24(34-3)26-14-18/h13-14,16,29H,5-12,15H2,1-4H3
InChIKeyZUUDCVXJBBPEPA-UHFFFAOYSA-N
MW546.72 g/mol
LogP3.51
Rot. Bonds7

About N-[2-methoxy-5-[6-methyl-7-[(4-methylpiperidin-1-yl)methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]methanesulfonamide

N-[2-methoxy-5-[6-methyl-7-[(4-methylpiperidin-1-yl)methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]methanesulfonamide (PubChem CID 122428063) has the molecular formula C25H34N6O4S2 and a molecular weight of 546.72 g/mol. Its IUPAC name is N-[2-methoxy-5-[6-methyl-7-[(4-methylpiperidin-1-yl)methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-methoxy-5-[6-methyl-7-[(4-methylpiperidin-1-yl)methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]methanesulfonamide
PubChem CID122428063
Molecular FormulaC25H34N6O4S2
Molecular Weight546.72 g/mol
Exact Mass546.21
IUPAC NameN-[2-methoxy-5-[6-methyl-7-[(4-methylpiperidin-1-yl)methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]methanesulfonamide
SMILESCOc1ncc(-c2nc(N3CCOCC3)nc3c(CN4CCC(C)CC4)c(C)sc23)cc1NS(C)(=O)=O
InChIInChI=1S/C25H34N6O4S2/c1-16-5-7-30(8-6-16)15-19-17(2)36-23-21(27-25(28-22(19)23)31-9-11-35-12-10-31)18-13-20(29-37(4,32)33)24(34-3)26-14-18/h13-14,16,29H,5-12,15H2,1-4H3
InChIKeyZUUDCVXJBBPEPA-UHFFFAOYSA-N
XLogP3.51
TPSA109.78 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.72
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[2-methoxy-5-[6-methyl-7-[(4-methylpiperidin-1-yl)methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]methanesulfonamide?
The IUPAC name of N-[2-methoxy-5-[6-methyl-7-[(4-methylpiperidin-1-yl)methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]methanesulfonamide (CID 122428063) is N-[2-methoxy-5-[6-methyl-7-[(4-methylpiperidin-1-yl)methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]methanesulfonamide.
What is the SMILES notation for N-[2-methoxy-5-[6-methyl-7-[(4-methylpiperidin-1-yl)methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]methanesulfonamide?
The canonical SMILES for N-[2-methoxy-5-[6-methyl-7-[(4-methylpiperidin-1-yl)methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]methanesulfonamide is COc1ncc(-c2nc(N3CCOCC3)nc3c(CN4CCC(C)CC4)c(C)sc23)cc1NS(C)(=O)=O.
What is the InChIKey of N-[2-methoxy-5-[6-methyl-7-[(4-methylpiperidin-1-yl)methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]methanesulfonamide?
The InChIKey is ZUUDCVXJBBPEPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N6O4S2/c1-16-5-7-30(8-6-16)15-19-17(2)36-23-21(27-25(28-22(19)23)31-9-11-35-12-10-31)18-13-20(29-37(4,32)33)24(34-3)26-14-18/h13-14,16,29H,5-12,15H2,1-4H3.
What are the key properties of N-[2-methoxy-5-[6-methyl-7-[(4-methylpiperidin-1-yl)methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]methanesulfonamide?
N-[2-methoxy-5-[6-methyl-7-[(4-methylpiperidin-1-yl)methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]methanesulfonamide has a molecular weight of 546.72 g/mol, XLogP of 3.51, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methoxy-5-[6-methyl-7-[(4-methylpiperidin-1-yl)methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]methanesulfonamide is sourced from PubChem (CID 122428063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).