N-[5-[4-[(1-acetylpiperidin-4-yl)amino]quinazolin-6-yl]-2-methoxy-3-pyridinyl]methanesulfonamide

C22H26N6O4S — CID 155539520

IUPACN-[5-[4-[(1-acetylpiperidin-4-yl)amino]quinazolin-6-yl]-2-methoxy-3-pyridinyl]methanesulfonamide
SMILESCOc1ncc(-c2ccc3ncnc(NC4CCN(C(C)=O)CC4)c3c2)cc1NS(C)(=O)=O
InChIInChI=1S/C22H26N6O4S/c1-14(29)28-8-6-17(7-9-28)26-21-18-10-15(4-5-19(18)24-13-25-21)16-11-20(27-33(3,30)31)22(32-2)23-12-16/h4-5,10-13,17,27H,6-9H2,1-3H3,(H,24,25,26)
InChIKeySXAHEFIPXAUIPF-UHFFFAOYSA-N
MW470.56 g/mol
LogP2.49
Rot. Bonds6

About N-[5-[4-[(1-acetylpiperidin-4-yl)amino]quinazolin-6-yl]-2-methoxy-3-pyridinyl]methanesulfonamide

N-[5-[4-[(1-acetylpiperidin-4-yl)amino]quinazolin-6-yl]-2-methoxy-3-pyridinyl]methanesulfonamide (PubChem CID 155539520) has the molecular formula C22H26N6O4S and a molecular weight of 470.56 g/mol. Its IUPAC name is N-[5-[4-[(1-acetylpiperidin-4-yl)amino]quinazolin-6-yl]-2-methoxy-3-pyridinyl]methanesulfonamide.

Molecular Properties

Compound NameN-[5-[4-[(1-acetylpiperidin-4-yl)amino]quinazolin-6-yl]-2-methoxy-3-pyridinyl]methanesulfonamide
PubChem CID155539520
Molecular FormulaC22H26N6O4S
Molecular Weight470.56 g/mol
Exact Mass470.17
IUPAC NameN-[5-[4-[(1-acetylpiperidin-4-yl)amino]quinazolin-6-yl]-2-methoxy-3-pyridinyl]methanesulfonamide
SMILESCOc1ncc(-c2ccc3ncnc(NC4CCN(C(C)=O)CC4)c3c2)cc1NS(C)(=O)=O
InChIInChI=1S/C22H26N6O4S/c1-14(29)28-8-6-17(7-9-28)26-21-18-10-15(4-5-19(18)24-13-25-21)16-11-20(27-33(3,30)31)22(32-2)23-12-16/h4-5,10-13,17,27H,6-9H2,1-3H3,(H,24,25,26)
InChIKeySXAHEFIPXAUIPF-UHFFFAOYSA-N
XLogP2.49
TPSA126.41 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.56
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[5-[4-[(1-acetylpiperidin-4-yl)amino]quinazolin-6-yl]-2-methoxy-3-pyridinyl]methanesulfonamide?
The IUPAC name of N-[5-[4-[(1-acetylpiperidin-4-yl)amino]quinazolin-6-yl]-2-methoxy-3-pyridinyl]methanesulfonamide (CID 155539520) is N-[5-[4-[(1-acetylpiperidin-4-yl)amino]quinazolin-6-yl]-2-methoxy-3-pyridinyl]methanesulfonamide.
What is the SMILES notation for N-[5-[4-[(1-acetylpiperidin-4-yl)amino]quinazolin-6-yl]-2-methoxy-3-pyridinyl]methanesulfonamide?
The canonical SMILES for N-[5-[4-[(1-acetylpiperidin-4-yl)amino]quinazolin-6-yl]-2-methoxy-3-pyridinyl]methanesulfonamide is COc1ncc(-c2ccc3ncnc(NC4CCN(C(C)=O)CC4)c3c2)cc1NS(C)(=O)=O.
What is the InChIKey of N-[5-[4-[(1-acetylpiperidin-4-yl)amino]quinazolin-6-yl]-2-methoxy-3-pyridinyl]methanesulfonamide?
The InChIKey is SXAHEFIPXAUIPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O4S/c1-14(29)28-8-6-17(7-9-28)26-21-18-10-15(4-5-19(18)24-13-25-21)16-11-20(27-33(3,30)31)22(32-2)23-12-16/h4-5,10-13,17,27H,6-9H2,1-3H3,(H,24,25,26).
What are the key properties of N-[5-[4-[(1-acetylpiperidin-4-yl)amino]quinazolin-6-yl]-2-methoxy-3-pyridinyl]methanesulfonamide?
N-[5-[4-[(1-acetylpiperidin-4-yl)amino]quinazolin-6-yl]-2-methoxy-3-pyridinyl]methanesulfonamide has a molecular weight of 470.56 g/mol, XLogP of 2.49, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4-[(1-acetylpiperidin-4-yl)amino]quinazolin-6-yl]-2-methoxy-3-pyridinyl]methanesulfonamide is sourced from PubChem (CID 155539520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).