N-[2-fluoro-4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]butane-1-sulfonamide

C29H32F2N6O3S — CID 135326669

IUPACN-[2-fluoro-4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]butane-1-sulfonamide
SMILESCCCCS(=O)(=O)Nc1c(F)c(C)c(Oc2ncccc2-c2ccnc(N[C@@H]3CNC[C@@H](F)C3)n2)c2ccccc12
InChIInChI=1S/C29H32F2N6O3S/c1-3-4-14-41(38,39)37-26-21-8-5-6-9-22(21)27(18(2)25(26)31)40-28-23(10-7-12-33-28)24-11-13-34-29(36-24)35-20-15-19(30)16-32-17-20/h5-13,19-20,32,37H,3-4,14-17H2,1-2H3,(H,34,35,36)/t19-,20-/m0/s1
InChIKeyWUZABIDQHXVKKM-PMACEKPBSA-N
MW582.68 g/mol
LogP5.59
Rot. Bonds10

About N-[2-fluoro-4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]butane-1-sulfonamide

N-[2-fluoro-4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]butane-1-sulfonamide (PubChem CID 135326669) has the molecular formula C29H32F2N6O3S and a molecular weight of 582.68 g/mol. Its IUPAC name is N-[2-fluoro-4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]butane-1-sulfonamide.

Molecular Properties

Compound NameN-[2-fluoro-4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]butane-1-sulfonamide
PubChem CID135326669
Molecular FormulaC29H32F2N6O3S
Molecular Weight582.68 g/mol
Exact Mass582.22
IUPAC NameN-[2-fluoro-4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]butane-1-sulfonamide
SMILESCCCCS(=O)(=O)Nc1c(F)c(C)c(Oc2ncccc2-c2ccnc(N[C@@H]3CNC[C@@H](F)C3)n2)c2ccccc12
InChIInChI=1S/C29H32F2N6O3S/c1-3-4-14-41(38,39)37-26-21-8-5-6-9-22(21)27(18(2)25(26)31)40-28-23(10-7-12-33-28)24-11-13-34-29(36-24)35-20-15-19(30)16-32-17-20/h5-13,19-20,32,37H,3-4,14-17H2,1-2H3,(H,34,35,36)/t19-,20-/m0/s1
InChIKeyWUZABIDQHXVKKM-PMACEKPBSA-N
XLogP5.59
TPSA118.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.68
LogP ≤ 55.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-fluoro-4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]butane-1-sulfonamide?
The IUPAC name of N-[2-fluoro-4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]butane-1-sulfonamide (CID 135326669) is N-[2-fluoro-4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]butane-1-sulfonamide.
What is the SMILES notation for N-[2-fluoro-4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]butane-1-sulfonamide?
The canonical SMILES for N-[2-fluoro-4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]butane-1-sulfonamide is CCCCS(=O)(=O)Nc1c(F)c(C)c(Oc2ncccc2-c2ccnc(N[C@@H]3CNC[C@@H](F)C3)n2)c2ccccc12.
What is the InChIKey of N-[2-fluoro-4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]butane-1-sulfonamide?
The InChIKey is WUZABIDQHXVKKM-PMACEKPBSA-N. The full InChI is InChI=1S/C29H32F2N6O3S/c1-3-4-14-41(38,39)37-26-21-8-5-6-9-22(21)27(18(2)25(26)31)40-28-23(10-7-12-33-28)24-11-13-34-29(36-24)35-20-15-19(30)16-32-17-20/h5-13,19-20,32,37H,3-4,14-17H2,1-2H3,(H,34,35,36)/t19-,20-/m0/s1.
What are the key properties of N-[2-fluoro-4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]butane-1-sulfonamide?
N-[2-fluoro-4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]butane-1-sulfonamide has a molecular weight of 582.68 g/mol, XLogP of 5.59, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-fluoro-4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]butane-1-sulfonamide is sourced from PubChem (CID 135326669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).