2-(dimethylamino)-N-[2-[2-fluoro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-4-pyridinyl]-5-morpholin-4-ylpyridine-3-sulfonamide

C30H40FN7O3S — CID 130302809

IUPAC2-(dimethylamino)-N-[2-[2-fluoro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-4-pyridinyl]-5-morpholin-4-ylpyridine-3-sulfonamide
SMILESCC(C)N1CCN(Cc2ccc(-c3cc(NS(=O)(=O)c4cc(N5CCOCC5)cnc4N(C)C)ccn3)c(F)c2)CC1
InChIInChI=1S/C30H40FN7O3S/c1-22(2)37-11-9-36(10-12-37)21-23-5-6-26(27(31)17-23)28-18-24(7-8-32-28)34-42(39,40)29-19-25(20-33-30(29)35(3)4)38-13-15-41-16-14-38/h5-8,17-20,22H,9-16,21H2,1-4H3,(H,32,34)
InChIKeyJHBPWYOITZVKAY-UHFFFAOYSA-N
MW597.76 g/mol
LogP3.51
Rot. Bonds9

About 2-(dimethylamino)-N-[2-[2-fluoro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-4-pyridinyl]-5-morpholin-4-ylpyridine-3-sulfonamide

2-(dimethylamino)-N-[2-[2-fluoro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-4-pyridinyl]-5-morpholin-4-ylpyridine-3-sulfonamide (PubChem CID 130302809) has the molecular formula C30H40FN7O3S and a molecular weight of 597.76 g/mol. Its IUPAC name is 2-(dimethylamino)-N-[2-[2-fluoro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-4-pyridinyl]-5-morpholin-4-ylpyridine-3-sulfonamide.

Molecular Properties

Compound Name2-(dimethylamino)-N-[2-[2-fluoro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-4-pyridinyl]-5-morpholin-4-ylpyridine-3-sulfonamide
PubChem CID130302809
Molecular FormulaC30H40FN7O3S
Molecular Weight597.76 g/mol
Exact Mass597.29
IUPAC Name2-(dimethylamino)-N-[2-[2-fluoro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-4-pyridinyl]-5-morpholin-4-ylpyridine-3-sulfonamide
SMILESCC(C)N1CCN(Cc2ccc(-c3cc(NS(=O)(=O)c4cc(N5CCOCC5)cnc4N(C)C)ccn3)c(F)c2)CC1
InChIInChI=1S/C30H40FN7O3S/c1-22(2)37-11-9-36(10-12-37)21-23-5-6-26(27(31)17-23)28-18-24(7-8-32-28)34-42(39,40)29-19-25(20-33-30(29)35(3)4)38-13-15-41-16-14-38/h5-8,17-20,22H,9-16,21H2,1-4H3,(H,32,34)
InChIKeyJHBPWYOITZVKAY-UHFFFAOYSA-N
XLogP3.51
TPSA94.14 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.76
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-N-[2-[2-fluoro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-4-pyridinyl]-5-morpholin-4-ylpyridine-3-sulfonamide?
The IUPAC name of 2-(dimethylamino)-N-[2-[2-fluoro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-4-pyridinyl]-5-morpholin-4-ylpyridine-3-sulfonamide (CID 130302809) is 2-(dimethylamino)-N-[2-[2-fluoro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-4-pyridinyl]-5-morpholin-4-ylpyridine-3-sulfonamide.
What is the SMILES notation for 2-(dimethylamino)-N-[2-[2-fluoro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-4-pyridinyl]-5-morpholin-4-ylpyridine-3-sulfonamide?
The canonical SMILES for 2-(dimethylamino)-N-[2-[2-fluoro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-4-pyridinyl]-5-morpholin-4-ylpyridine-3-sulfonamide is CC(C)N1CCN(Cc2ccc(-c3cc(NS(=O)(=O)c4cc(N5CCOCC5)cnc4N(C)C)ccn3)c(F)c2)CC1.
What is the InChIKey of 2-(dimethylamino)-N-[2-[2-fluoro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-4-pyridinyl]-5-morpholin-4-ylpyridine-3-sulfonamide?
The InChIKey is JHBPWYOITZVKAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40FN7O3S/c1-22(2)37-11-9-36(10-12-37)21-23-5-6-26(27(31)17-23)28-18-24(7-8-32-28)34-42(39,40)29-19-25(20-33-30(29)35(3)4)38-13-15-41-16-14-38/h5-8,17-20,22H,9-16,21H2,1-4H3,(H,32,34).
What are the key properties of 2-(dimethylamino)-N-[2-[2-fluoro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-4-pyridinyl]-5-morpholin-4-ylpyridine-3-sulfonamide?
2-(dimethylamino)-N-[2-[2-fluoro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-4-pyridinyl]-5-morpholin-4-ylpyridine-3-sulfonamide has a molecular weight of 597.76 g/mol, XLogP of 3.51, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-N-[2-[2-fluoro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-4-pyridinyl]-5-morpholin-4-ylpyridine-3-sulfonamide is sourced from PubChem (CID 130302809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).