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N-[5-[6-fluoro-2-morpholin-4-yl-8-[(4-piperidin-1-ylpiperidin-1-yl)methyl]quinazolin-4-yl]-2-methoxy-3-pyridinyl]methanesulfonamide

C30H40FN7O4S — CID 122502442

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-[5-[6-fluoro-2-morpholin-4-yl-8-[(4-piperidin-1-ylpiperidin-1-yl)methyl]quinazolin-4-yl]-2-methoxy-3-pyridinyl]methanesulfonamide
SMILESCOc1ncc(-c2nc(N3CCOCC3)nc3c(CN4CCC(N5CCCCC5)CC4)cc(F)cc23)cc1NS(C)(=O)=O
InChIInChI=1S/C30H40FN7O4S/c1-41-29-26(35-43(2,39)40)17-21(19-32-29)27-25-18-23(31)16-22(28(25)34-30(33-27)38-12-14-42-15-13-38)20-36-10-6-24(7-11-36)37-8-4-3-5-9-37/h16-19,24,35H,3-15,20H2,1-2H3
InChIKeyGWVKNHSNLDUTTH-UHFFFAOYSA-N
MW613.76 g/mol
LogP3.50
Rot. Bonds8

About N-[5-[6-fluoro-2-morpholin-4-yl-8-[(4-piperidin-1-ylpiperidin-1-yl)methyl]quinazolin-4-yl]-2-methoxy-3-pyridinyl]methanesulfonamide

N-[5-[6-fluoro-2-morpholin-4-yl-8-[(4-piperidin-1-ylpiperidin-1-yl)methyl]quinazolin-4-yl]-2-methoxy-3-pyridinyl]methanesulfonamide (PubChem CID 122502442) has the molecular formula C30H40FN7O4S and a molecular weight of 613.76 g/mol. Its IUPAC name is N-[5-[6-fluoro-2-morpholin-4-yl-8-[(4-piperidin-1-ylpiperidin-1-yl)methyl]quinazolin-4-yl]-2-methoxy-3-pyridinyl]methanesulfonamide.

Molecular Properties

Compound NameN-[5-[6-fluoro-2-morpholin-4-yl-8-[(4-piperidin-1-ylpiperidin-1-yl)methyl]quinazolin-4-yl]-2-methoxy-3-pyridinyl]methanesulfonamide
PubChem CID122502442
Molecular FormulaC30H40FN7O4S
Molecular Weight613.76 g/mol
Exact Mass613.28
IUPAC NameN-[5-[6-fluoro-2-morpholin-4-yl-8-[(4-piperidin-1-ylpiperidin-1-yl)methyl]quinazolin-4-yl]-2-methoxy-3-pyridinyl]methanesulfonamide
SMILESCOc1ncc(-c2nc(N3CCOCC3)nc3c(CN4CCC(N5CCCCC5)CC4)cc(F)cc23)cc1NS(C)(=O)=O
InChIInChI=1S/C30H40FN7O4S/c1-41-29-26(35-43(2,39)40)17-21(19-32-29)27-25-18-23(31)16-22(28(25)34-30(33-27)38-12-14-42-15-13-38)20-36-10-6-24(7-11-36)37-8-4-3-5-9-37/h16-19,24,35H,3-15,20H2,1-2H3
InChIKeyGWVKNHSNLDUTTH-UHFFFAOYSA-N
XLogP3.50
TPSA113.02 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.76
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[5-[6-fluoro-2-morpholin-4-yl-8-[(4-piperidin-1-ylpiperidin-1-yl)methyl]quinazolin-4-yl]-2-methoxy-3-pyridinyl]methanesulfonamide?
The IUPAC name of N-[5-[6-fluoro-2-morpholin-4-yl-8-[(4-piperidin-1-ylpiperidin-1-yl)methyl]quinazolin-4-yl]-2-methoxy-3-pyridinyl]methanesulfonamide (CID 122502442) is N-[5-[6-fluoro-2-morpholin-4-yl-8-[(4-piperidin-1-ylpiperidin-1-yl)methyl]quinazolin-4-yl]-2-methoxy-3-pyridinyl]methanesulfonamide.
What is the SMILES notation for N-[5-[6-fluoro-2-morpholin-4-yl-8-[(4-piperidin-1-ylpiperidin-1-yl)methyl]quinazolin-4-yl]-2-methoxy-3-pyridinyl]methanesulfonamide?
The canonical SMILES for N-[5-[6-fluoro-2-morpholin-4-yl-8-[(4-piperidin-1-ylpiperidin-1-yl)methyl]quinazolin-4-yl]-2-methoxy-3-pyridinyl]methanesulfonamide is COc1ncc(-c2nc(N3CCOCC3)nc3c(CN4CCC(N5CCCCC5)CC4)cc(F)cc23)cc1NS(C)(=O)=O.
What is the InChIKey of N-[5-[6-fluoro-2-morpholin-4-yl-8-[(4-piperidin-1-ylpiperidin-1-yl)methyl]quinazolin-4-yl]-2-methoxy-3-pyridinyl]methanesulfonamide?
The InChIKey is GWVKNHSNLDUTTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40FN7O4S/c1-41-29-26(35-43(2,39)40)17-21(19-32-29)27-25-18-23(31)16-22(28(25)34-30(33-27)38-12-14-42-15-13-38)20-36-10-6-24(7-11-36)37-8-4-3-5-9-37/h16-19,24,35H,3-15,20H2,1-2H3.
What are the key properties of N-[5-[6-fluoro-2-morpholin-4-yl-8-[(4-piperidin-1-ylpiperidin-1-yl)methyl]quinazolin-4-yl]-2-methoxy-3-pyridinyl]methanesulfonamide?
N-[5-[6-fluoro-2-morpholin-4-yl-8-[(4-piperidin-1-ylpiperidin-1-yl)methyl]quinazolin-4-yl]-2-methoxy-3-pyridinyl]methanesulfonamide has a molecular weight of 613.76 g/mol, XLogP of 3.50, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[6-fluoro-2-morpholin-4-yl-8-[(4-piperidin-1-ylpiperidin-1-yl)methyl]quinazolin-4-yl]-2-methoxy-3-pyridinyl]methanesulfonamide is sourced from PubChem (CID 122502442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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