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

C17H18BrN5O4S2 — CID 122427995

IUPACN-[5-(7-bromo-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl)-2-methoxy-3-pyridinyl]methanesulfonamide
SMILESCOc1ncc(-c2nc(N3CCOCC3)nc3c(Br)csc23)cc1NS(C)(=O)=O
InChIInChI=1S/C17H18BrN5O4S2/c1-26-16-12(22-29(2,24)25)7-10(8-19-16)13-15-14(11(18)9-28-15)21-17(20-13)23-3-5-27-6-4-23/h7-9,22H,3-6H2,1-2H3
InChIKeyGJFXQNVYHAXGBE-UHFFFAOYSA-N
MW500.40 g/mol
LogP2.73
Rot. Bonds5

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

N-[5-(7-bromo-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl)-2-methoxy-3-pyridinyl]methanesulfonamide (PubChem CID 122427995) has the molecular formula C17H18BrN5O4S2 and a molecular weight of 500.40 g/mol. Its IUPAC name is N-[5-(7-bromo-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl)-2-methoxy-3-pyridinyl]methanesulfonamide.

Molecular Properties

Compound NameN-[5-(7-bromo-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl)-2-methoxy-3-pyridinyl]methanesulfonamide
PubChem CID122427995
Molecular FormulaC17H18BrN5O4S2
Molecular Weight500.40 g/mol
Exact Mass499.00
IUPAC NameN-[5-(7-bromo-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl)-2-methoxy-3-pyridinyl]methanesulfonamide
SMILESCOc1ncc(-c2nc(N3CCOCC3)nc3c(Br)csc23)cc1NS(C)(=O)=O
InChIInChI=1S/C17H18BrN5O4S2/c1-26-16-12(22-29(2,24)25)7-10(8-19-16)13-15-14(11(18)9-28-15)21-17(20-13)23-3-5-27-6-4-23/h7-9,22H,3-6H2,1-2H3
InChIKeyGJFXQNVYHAXGBE-UHFFFAOYSA-N
XLogP2.73
TPSA106.54 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.40
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[5-(7-bromo-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl)-2-methoxy-3-pyridinyl]methanesulfonamide?
The IUPAC name of N-[5-(7-bromo-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl)-2-methoxy-3-pyridinyl]methanesulfonamide (CID 122427995) is N-[5-(7-bromo-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl)-2-methoxy-3-pyridinyl]methanesulfonamide.
What is the SMILES notation for N-[5-(7-bromo-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl)-2-methoxy-3-pyridinyl]methanesulfonamide?
The canonical SMILES for N-[5-(7-bromo-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl)-2-methoxy-3-pyridinyl]methanesulfonamide is COc1ncc(-c2nc(N3CCOCC3)nc3c(Br)csc23)cc1NS(C)(=O)=O.
What is the InChIKey of N-[5-(7-bromo-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl)-2-methoxy-3-pyridinyl]methanesulfonamide?
The InChIKey is GJFXQNVYHAXGBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrN5O4S2/c1-26-16-12(22-29(2,24)25)7-10(8-19-16)13-15-14(11(18)9-28-15)21-17(20-13)23-3-5-27-6-4-23/h7-9,22H,3-6H2,1-2H3.
What are the key properties of N-[5-(7-bromo-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl)-2-methoxy-3-pyridinyl]methanesulfonamide?
N-[5-(7-bromo-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl)-2-methoxy-3-pyridinyl]methanesulfonamide has a molecular weight of 500.40 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(7-bromo-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl)-2-methoxy-3-pyridinyl]methanesulfonamide is sourced from PubChem (CID 122427995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).