N-[3-fluoro-5-methyl-4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]butane-1-sulfonamide

C25H31FN6O3S — CID 167358788

IUPACN-[3-fluoro-5-methyl-4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]butane-1-sulfonamide
SMILESCCCCS(=O)(=O)Nc1cc(C)c(Oc2ncccc2-c2ccnc(N[C@H]3CCCNC3)n2)c(F)c1
InChIInChI=1S/C25H31FN6O3S/c1-3-4-13-36(33,34)32-19-14-17(2)23(21(26)15-19)35-24-20(8-6-11-28-24)22-9-12-29-25(31-22)30-18-7-5-10-27-16-18/h6,8-9,11-12,14-15,18,27,32H,3-5,7,10,13,16H2,1-2H3,(H,29,30,31)/t18-/m0/s1
InChIKeyWAHMAGVIIJDNCM-SFHVURJKSA-N
MW514.63 g/mol
LogP4.48
Rot. Bonds10

About N-[3-fluoro-5-methyl-4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]butane-1-sulfonamide

N-[3-fluoro-5-methyl-4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]butane-1-sulfonamide (PubChem CID 167358788) has the molecular formula C25H31FN6O3S and a molecular weight of 514.63 g/mol. Its IUPAC name is N-[3-fluoro-5-methyl-4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]butane-1-sulfonamide.

Molecular Properties

Compound NameN-[3-fluoro-5-methyl-4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]butane-1-sulfonamide
PubChem CID167358788
Molecular FormulaC25H31FN6O3S
Molecular Weight514.63 g/mol
Exact Mass514.22
IUPAC NameN-[3-fluoro-5-methyl-4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]butane-1-sulfonamide
SMILESCCCCS(=O)(=O)Nc1cc(C)c(Oc2ncccc2-c2ccnc(N[C@H]3CCCNC3)n2)c(F)c1
InChIInChI=1S/C25H31FN6O3S/c1-3-4-13-36(33,34)32-19-14-17(2)23(21(26)15-19)35-24-20(8-6-11-28-24)22-9-12-29-25(31-22)30-18-7-5-10-27-16-18/h6,8-9,11-12,14-15,18,27,32H,3-5,7,10,13,16H2,1-2H3,(H,29,30,31)/t18-/m0/s1
InChIKeyWAHMAGVIIJDNCM-SFHVURJKSA-N
XLogP4.48
TPSA118.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.63
LogP ≤ 54.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-5-methyl-4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]butane-1-sulfonamide?
The IUPAC name of N-[3-fluoro-5-methyl-4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]butane-1-sulfonamide (CID 167358788) is N-[3-fluoro-5-methyl-4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]butane-1-sulfonamide.
What is the SMILES notation for N-[3-fluoro-5-methyl-4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]butane-1-sulfonamide?
The canonical SMILES for N-[3-fluoro-5-methyl-4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]butane-1-sulfonamide is CCCCS(=O)(=O)Nc1cc(C)c(Oc2ncccc2-c2ccnc(N[C@H]3CCCNC3)n2)c(F)c1.
What is the InChIKey of N-[3-fluoro-5-methyl-4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]butane-1-sulfonamide?
The InChIKey is WAHMAGVIIJDNCM-SFHVURJKSA-N. The full InChI is InChI=1S/C25H31FN6O3S/c1-3-4-13-36(33,34)32-19-14-17(2)23(21(26)15-19)35-24-20(8-6-11-28-24)22-9-12-29-25(31-22)30-18-7-5-10-27-16-18/h6,8-9,11-12,14-15,18,27,32H,3-5,7,10,13,16H2,1-2H3,(H,29,30,31)/t18-/m0/s1.
What are the key properties of N-[3-fluoro-5-methyl-4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]butane-1-sulfonamide?
N-[3-fluoro-5-methyl-4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]butane-1-sulfonamide has a molecular weight of 514.63 g/mol, XLogP of 4.48, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-fluoro-5-methyl-4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]butane-1-sulfonamide is sourced from PubChem (CID 167358788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).