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

C26H36N6O4S2 — CID 144812342

IUPACN-[5-[7-[(4-ethoxypiperidin-1-yl)methyl]-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-2-methoxy-3-pyridinyl]methanesulfinamide
SMILESCCOC1CCN(Cc2c(C)sc3c(-c4cnc(OC)c(NS(C)=O)c4)nc(N4CCOCC4)nc23)CC1
InChIInChI=1S/C26H36N6O4S2/c1-5-36-19-6-8-31(9-7-19)16-20-17(2)37-24-22(18-14-21(30-38(4)33)25(34-3)27-15-18)28-26(29-23(20)24)32-10-12-35-13-11-32/h14-15,19,30H,5-13,16H2,1-4H3
InChIKeyAZQDZTXTJRZCEC-UHFFFAOYSA-N
MW560.75 g/mol
LogP3.61
Rot. Bonds9

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

N-[5-[7-[(4-ethoxypiperidin-1-yl)methyl]-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-2-methoxy-3-pyridinyl]methanesulfinamide (PubChem CID 144812342) has the molecular formula C26H36N6O4S2 and a molecular weight of 560.75 g/mol. Its IUPAC name is N-[5-[7-[(4-ethoxypiperidin-1-yl)methyl]-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-2-methoxy-3-pyridinyl]methanesulfinamide.

Molecular Properties

Compound NameN-[5-[7-[(4-ethoxypiperidin-1-yl)methyl]-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-2-methoxy-3-pyridinyl]methanesulfinamide
PubChem CID144812342
Molecular FormulaC26H36N6O4S2
Molecular Weight560.75 g/mol
Exact Mass560.22
IUPAC NameN-[5-[7-[(4-ethoxypiperidin-1-yl)methyl]-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-2-methoxy-3-pyridinyl]methanesulfinamide
SMILESCCOC1CCN(Cc2c(C)sc3c(-c4cnc(OC)c(NS(C)=O)c4)nc(N4CCOCC4)nc23)CC1
InChIInChI=1S/C26H36N6O4S2/c1-5-36-19-6-8-31(9-7-19)16-20-17(2)37-24-22(18-14-21(30-38(4)33)25(34-3)27-15-18)28-26(29-23(20)24)32-10-12-35-13-11-32/h14-15,19,30H,5-13,16H2,1-4H3
InChIKeyAZQDZTXTJRZCEC-UHFFFAOYSA-N
XLogP3.61
TPSA101.94 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.75
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[5-[7-[(4-ethoxypiperidin-1-yl)methyl]-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-2-methoxy-3-pyridinyl]methanesulfinamide?
The IUPAC name of N-[5-[7-[(4-ethoxypiperidin-1-yl)methyl]-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-2-methoxy-3-pyridinyl]methanesulfinamide (CID 144812342) is N-[5-[7-[(4-ethoxypiperidin-1-yl)methyl]-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-2-methoxy-3-pyridinyl]methanesulfinamide.
What is the SMILES notation for N-[5-[7-[(4-ethoxypiperidin-1-yl)methyl]-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-2-methoxy-3-pyridinyl]methanesulfinamide?
The canonical SMILES for N-[5-[7-[(4-ethoxypiperidin-1-yl)methyl]-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-2-methoxy-3-pyridinyl]methanesulfinamide is CCOC1CCN(Cc2c(C)sc3c(-c4cnc(OC)c(NS(C)=O)c4)nc(N4CCOCC4)nc23)CC1.
What is the InChIKey of N-[5-[7-[(4-ethoxypiperidin-1-yl)methyl]-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-2-methoxy-3-pyridinyl]methanesulfinamide?
The InChIKey is AZQDZTXTJRZCEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N6O4S2/c1-5-36-19-6-8-31(9-7-19)16-20-17(2)37-24-22(18-14-21(30-38(4)33)25(34-3)27-15-18)28-26(29-23(20)24)32-10-12-35-13-11-32/h14-15,19,30H,5-13,16H2,1-4H3.
What are the key properties of N-[5-[7-[(4-ethoxypiperidin-1-yl)methyl]-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-2-methoxy-3-pyridinyl]methanesulfinamide?
N-[5-[7-[(4-ethoxypiperidin-1-yl)methyl]-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-2-methoxy-3-pyridinyl]methanesulfinamide has a molecular weight of 560.75 g/mol, XLogP of 3.61, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[7-[(4-ethoxypiperidin-1-yl)methyl]-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-2-methoxy-3-pyridinyl]methanesulfinamide is sourced from PubChem (CID 144812342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).