N-[5-[[3-[2-[[(3S,5S)-5-fluoro-1-[(4-methoxyphenyl)methyl]piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-6-methylnaphthalen-1-yl]propane-1-sulfonamide

C36H39FN6O4S — CID 135327165

IUPACN-[5-[[3-[2-[[(3S,5S)-5-fluoro-1-[(4-methoxyphenyl)methyl]piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-6-methylnaphthalen-1-yl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1cccc2c(Oc3ncccc3-c3ccnc(N[C@H]4C[C@H](F)CN(Cc5ccc(OC)cc5)C4)n3)c(C)ccc12
InChIInChI=1S/C36H39FN6O4S/c1-4-19-48(44,45)42-33-9-5-7-30-29(33)15-10-24(2)34(30)47-35-31(8-6-17-38-35)32-16-18-39-36(41-32)40-27-20-26(37)22-43(23-27)21-25-11-13-28(46-3)14-12-25/h5-18,26-27,42H,4,19-23H2,1-3H3,(H,39,40,41)/t26-,27-/m0/s1
InChIKeyFIMRQNALTORRON-SVBPBHIXSA-N
MW670.81 g/mol
LogP6.98
Rot. Bonds12

About N-[5-[[3-[2-[[(3S,5S)-5-fluoro-1-[(4-methoxyphenyl)methyl]piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-6-methylnaphthalen-1-yl]propane-1-sulfonamide

N-[5-[[3-[2-[[(3S,5S)-5-fluoro-1-[(4-methoxyphenyl)methyl]piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-6-methylnaphthalen-1-yl]propane-1-sulfonamide (PubChem CID 135327165) has the molecular formula C36H39FN6O4S and a molecular weight of 670.81 g/mol. Its IUPAC name is N-[5-[[3-[2-[[(3S,5S)-5-fluoro-1-[(4-methoxyphenyl)methyl]piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-6-methylnaphthalen-1-yl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[5-[[3-[2-[[(3S,5S)-5-fluoro-1-[(4-methoxyphenyl)methyl]piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-6-methylnaphthalen-1-yl]propane-1-sulfonamide
PubChem CID135327165
Molecular FormulaC36H39FN6O4S
Molecular Weight670.81 g/mol
Exact Mass670.27
IUPAC NameN-[5-[[3-[2-[[(3S,5S)-5-fluoro-1-[(4-methoxyphenyl)methyl]piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-6-methylnaphthalen-1-yl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1cccc2c(Oc3ncccc3-c3ccnc(N[C@H]4C[C@H](F)CN(Cc5ccc(OC)cc5)C4)n3)c(C)ccc12
InChIInChI=1S/C36H39FN6O4S/c1-4-19-48(44,45)42-33-9-5-7-30-29(33)15-10-24(2)34(30)47-35-31(8-6-17-38-35)32-16-18-39-36(41-32)40-27-20-26(37)22-43(23-27)21-25-11-13-28(46-3)14-12-25/h5-18,26-27,42H,4,19-23H2,1-3H3,(H,39,40,41)/t26-,27-/m0/s1
InChIKeyFIMRQNALTORRON-SVBPBHIXSA-N
XLogP6.98
TPSA118.57 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.81
LogP ≤ 56.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[5-[[3-[2-[[(3S,5S)-5-fluoro-1-[(4-methoxyphenyl)methyl]piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-6-methylnaphthalen-1-yl]propane-1-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-[[3-[2-[[(3S,5S)-5-fluoro-1-[(4-methoxyphenyl)methyl]piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-6-methylnaphthalen-1-yl]propane-1-sulfonamide?
The IUPAC name of N-[5-[[3-[2-[[(3S,5S)-5-fluoro-1-[(4-methoxyphenyl)methyl]piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-6-methylnaphthalen-1-yl]propane-1-sulfonamide (CID 135327165) is N-[5-[[3-[2-[[(3S,5S)-5-fluoro-1-[(4-methoxyphenyl)methyl]piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-6-methylnaphthalen-1-yl]propane-1-sulfonamide.
What is the SMILES notation for N-[5-[[3-[2-[[(3S,5S)-5-fluoro-1-[(4-methoxyphenyl)methyl]piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-6-methylnaphthalen-1-yl]propane-1-sulfonamide?
The canonical SMILES for N-[5-[[3-[2-[[(3S,5S)-5-fluoro-1-[(4-methoxyphenyl)methyl]piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-6-methylnaphthalen-1-yl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1cccc2c(Oc3ncccc3-c3ccnc(N[C@H]4C[C@H](F)CN(Cc5ccc(OC)cc5)C4)n3)c(C)ccc12.
What is the InChIKey of N-[5-[[3-[2-[[(3S,5S)-5-fluoro-1-[(4-methoxyphenyl)methyl]piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-6-methylnaphthalen-1-yl]propane-1-sulfonamide?
The InChIKey is FIMRQNALTORRON-SVBPBHIXSA-N. The full InChI is InChI=1S/C36H39FN6O4S/c1-4-19-48(44,45)42-33-9-5-7-30-29(33)15-10-24(2)34(30)47-35-31(8-6-17-38-35)32-16-18-39-36(41-32)40-27-20-26(37)22-43(23-27)21-25-11-13-28(46-3)14-12-25/h5-18,26-27,42H,4,19-23H2,1-3H3,(H,39,40,41)/t26-,27-/m0/s1.
What are the key properties of N-[5-[[3-[2-[[(3S,5S)-5-fluoro-1-[(4-methoxyphenyl)methyl]piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-6-methylnaphthalen-1-yl]propane-1-sulfonamide?
N-[5-[[3-[2-[[(3S,5S)-5-fluoro-1-[(4-methoxyphenyl)methyl]piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-6-methylnaphthalen-1-yl]propane-1-sulfonamide has a molecular weight of 670.81 g/mol, XLogP of 6.98, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[3-[2-[[(3S,5S)-5-fluoro-1-[(4-methoxyphenyl)methyl]piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-6-methylnaphthalen-1-yl]propane-1-sulfonamide is sourced from PubChem (CID 135327165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).