N-[(3S,5S)-5-fluoro-1-[(4-methoxyphenyl)methyl]piperidin-3-yl]-4-[2-[2-methyl-5-(propylsulfonylmethyl)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-amine

C37H40FN5O4S — CID 157480128

IUPACN-[(3S,5S)-5-fluoro-1-[(4-methoxyphenyl)methyl]piperidin-3-yl]-4-[2-[2-methyl-5-(propylsulfonylmethyl)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-amine
SMILESCCCS(=O)(=O)Cc1cccc2c(Oc3ncccc3-c3ccnc(N[C@H]4C[C@H](F)CN(Cc5ccc(OC)cc5)C4)n3)c(C)ccc12
InChIInChI=1S/C37H40FN5O4S/c1-4-19-48(44,45)24-27-7-5-8-32-31(27)15-10-25(2)35(32)47-36-33(9-6-17-39-36)34-16-18-40-37(42-34)41-29-20-28(38)22-43(23-29)21-26-11-13-30(46-3)14-12-26/h5-18,28-29H,4,19-24H2,1-3H3,(H,40,41,42)/t28-,29-/m0/s1
InChIKeyBWBJMJAVBZEFKE-VMPREFPWSA-N
MW669.82 g/mol
LogP7.15
Rot. Bonds12

About N-[(3S,5S)-5-fluoro-1-[(4-methoxyphenyl)methyl]piperidin-3-yl]-4-[2-[2-methyl-5-(propylsulfonylmethyl)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-amine

N-[(3S,5S)-5-fluoro-1-[(4-methoxyphenyl)methyl]piperidin-3-yl]-4-[2-[2-methyl-5-(propylsulfonylmethyl)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-amine (PubChem CID 157480128) has the molecular formula C37H40FN5O4S and a molecular weight of 669.82 g/mol. Its IUPAC name is N-[(3S,5S)-5-fluoro-1-[(4-methoxyphenyl)methyl]piperidin-3-yl]-4-[2-[2-methyl-5-(propylsulfonylmethyl)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-amine.

Molecular Properties

Compound NameN-[(3S,5S)-5-fluoro-1-[(4-methoxyphenyl)methyl]piperidin-3-yl]-4-[2-[2-methyl-5-(propylsulfonylmethyl)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-amine
PubChem CID157480128
Molecular FormulaC37H40FN5O4S
Molecular Weight669.82 g/mol
Exact Mass669.28
IUPAC NameN-[(3S,5S)-5-fluoro-1-[(4-methoxyphenyl)methyl]piperidin-3-yl]-4-[2-[2-methyl-5-(propylsulfonylmethyl)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-amine
SMILESCCCS(=O)(=O)Cc1cccc2c(Oc3ncccc3-c3ccnc(N[C@H]4C[C@H](F)CN(Cc5ccc(OC)cc5)C4)n3)c(C)ccc12
InChIInChI=1S/C37H40FN5O4S/c1-4-19-48(44,45)24-27-7-5-8-32-31(27)15-10-25(2)35(32)47-36-33(9-6-17-39-36)34-16-18-40-37(42-34)41-29-20-28(38)22-43(23-29)21-26-11-13-30(46-3)14-12-26/h5-18,28-29H,4,19-24H2,1-3H3,(H,40,41,42)/t28-,29-/m0/s1
InChIKeyBWBJMJAVBZEFKE-VMPREFPWSA-N
XLogP7.15
TPSA106.54 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.82
LogP ≤ 57.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

tert-butyl 4-fluoro-3-[[4-[2-[2-methyl-5-(propylsulfonylmethyl)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 159410778
4-[2-[5-(3,3-difluorobutylsulfonylmethyl)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine
CID 158609984
N-[5-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-6-methylnaphthalen-1-yl]propane-1-sulfonamide
CID 135327669
tert-butyl (3S)-3-[[4-[2-[5-(2-methoxyethylsulfonylmethyl)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 157066146
4-[2-[5-[[2-(fluoromethyl)phenyl]methylsulfonylmethyl]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine
CID 147099491
4-[5-ethyl-2-[2-methyl-5-(propylsulfonylmethyl)naphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine
CID 157419314
tert-butyl (3S)-3-[[4-[2-[5-(chloromethylsulfonylmethyl)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 157386129
(3R,5R)-3-fluoro-5-[[4-[2-[6-fluoro-5-[(2-fluorophenyl)methylsulfonylamino]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid
CID 175025391
4-[2-[2-methyl-5-[(2-methyl-1,3-thiazol-5-yl)sulfonylmethyl]naphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine
CID 158321024
benzyl (3R,5S)-3-methyl-5-[[4-[2-[2-methyl-5-(propylsulfonylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 140912542
N-[[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]methyl]ethanesulfonamide;hydrochloride
CID 153408041
N-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]propane-1-sulfonamide
CID 135327224

Frequently Asked Questions

What is the IUPAC name of N-[(3S,5S)-5-fluoro-1-[(4-methoxyphenyl)methyl]piperidin-3-yl]-4-[2-[2-methyl-5-(propylsulfonylmethyl)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-amine?
The IUPAC name of N-[(3S,5S)-5-fluoro-1-[(4-methoxyphenyl)methyl]piperidin-3-yl]-4-[2-[2-methyl-5-(propylsulfonylmethyl)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-amine (CID 157480128) is N-[(3S,5S)-5-fluoro-1-[(4-methoxyphenyl)methyl]piperidin-3-yl]-4-[2-[2-methyl-5-(propylsulfonylmethyl)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-amine.
What is the SMILES notation for N-[(3S,5S)-5-fluoro-1-[(4-methoxyphenyl)methyl]piperidin-3-yl]-4-[2-[2-methyl-5-(propylsulfonylmethyl)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-amine?
The canonical SMILES for N-[(3S,5S)-5-fluoro-1-[(4-methoxyphenyl)methyl]piperidin-3-yl]-4-[2-[2-methyl-5-(propylsulfonylmethyl)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-amine is CCCS(=O)(=O)Cc1cccc2c(Oc3ncccc3-c3ccnc(N[C@H]4C[C@H](F)CN(Cc5ccc(OC)cc5)C4)n3)c(C)ccc12.
What is the InChIKey of N-[(3S,5S)-5-fluoro-1-[(4-methoxyphenyl)methyl]piperidin-3-yl]-4-[2-[2-methyl-5-(propylsulfonylmethyl)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-amine?
The InChIKey is BWBJMJAVBZEFKE-VMPREFPWSA-N. The full InChI is InChI=1S/C37H40FN5O4S/c1-4-19-48(44,45)24-27-7-5-8-32-31(27)15-10-25(2)35(32)47-36-33(9-6-17-39-36)34-16-18-40-37(42-34)41-29-20-28(38)22-43(23-29)21-26-11-13-30(46-3)14-12-26/h5-18,28-29H,4,19-24H2,1-3H3,(H,40,41,42)/t28-,29-/m0/s1.
What are the key properties of N-[(3S,5S)-5-fluoro-1-[(4-methoxyphenyl)methyl]piperidin-3-yl]-4-[2-[2-methyl-5-(propylsulfonylmethyl)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-amine?
N-[(3S,5S)-5-fluoro-1-[(4-methoxyphenyl)methyl]piperidin-3-yl]-4-[2-[2-methyl-5-(propylsulfonylmethyl)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-amine has a molecular weight of 669.82 g/mol, XLogP of 7.15, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,5S)-5-fluoro-1-[(4-methoxyphenyl)methyl]piperidin-3-yl]-4-[2-[2-methyl-5-(propylsulfonylmethyl)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-amine is sourced from PubChem (CID 157480128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).