[[6-[[(1R)-1-[3-(1,1-difluoro-3-piperidin-4-ylpropyl)-2-fluorophenyl]ethyl]amino]-5-ethenylpyrimidin-4-yl]-propylamino]-propylsulfonylmethanol

C29H42F3N5O3S — CID 169254487

IUPAC[[6-[[(1R)-1-[3-(1,1-difluoro-3-piperidin-4-ylpropyl)-2-fluorophenyl]ethyl]amino]-5-ethenylpyrimidin-4-yl]-propylamino]-propylsulfonylmethanol
SMILESC=Cc1c(N[C@H](C)c2cccc(C(F)(F)CCC3CCNCC3)c2F)ncnc1N(CCC)C(O)S(=O)(=O)CCC
InChIInChI=1S/C29H42F3N5O3S/c1-5-17-37(28(38)41(39,40)18-6-2)27-22(7-3)26(34-19-35-27)36-20(4)23-9-8-10-24(25(23)30)29(31,32)14-11-21-12-15-33-16-13-21/h7-10,19-21,28,33,38H,3,5-6,11-18H2,1-2,4H3,(H,34,35,36)/t20-,28?/m1/s1
InChIKeyXUUCDMNUNNVXBE-HFLPEKOISA-N
MW597.75 g/mol
LogP5.62
Rot. Bonds15

About [[6-[[(1R)-1-[3-(1,1-difluoro-3-piperidin-4-ylpropyl)-2-fluorophenyl]ethyl]amino]-5-ethenylpyrimidin-4-yl]-propylamino]-propylsulfonylmethanol

[[6-[[(1R)-1-[3-(1,1-difluoro-3-piperidin-4-ylpropyl)-2-fluorophenyl]ethyl]amino]-5-ethenylpyrimidin-4-yl]-propylamino]-propylsulfonylmethanol (PubChem CID 169254487) has the molecular formula C29H42F3N5O3S and a molecular weight of 597.75 g/mol. Its IUPAC name is [[6-[[(1R)-1-[3-(1,1-difluoro-3-piperidin-4-ylpropyl)-2-fluorophenyl]ethyl]amino]-5-ethenylpyrimidin-4-yl]-propylamino]-propylsulfonylmethanol.

Molecular Properties

Compound Name[[6-[[(1R)-1-[3-(1,1-difluoro-3-piperidin-4-ylpropyl)-2-fluorophenyl]ethyl]amino]-5-ethenylpyrimidin-4-yl]-propylamino]-propylsulfonylmethanol
PubChem CID169254487
Molecular FormulaC29H42F3N5O3S
Molecular Weight597.75 g/mol
Exact Mass597.30
IUPAC Name[[6-[[(1R)-1-[3-(1,1-difluoro-3-piperidin-4-ylpropyl)-2-fluorophenyl]ethyl]amino]-5-ethenylpyrimidin-4-yl]-propylamino]-propylsulfonylmethanol
SMILESC=Cc1c(N[C@H](C)c2cccc(C(F)(F)CCC3CCNCC3)c2F)ncnc1N(CCC)C(O)S(=O)(=O)CCC
InChIInChI=1S/C29H42F3N5O3S/c1-5-17-37(28(38)41(39,40)18-6-2)27-22(7-3)26(34-19-35-27)36-20(4)23-9-8-10-24(25(23)30)29(31,32)14-11-21-12-15-33-16-13-21/h7-10,19-21,28,33,38H,3,5-6,11-18H2,1-2,4H3,(H,34,35,36)/t20-,28?/m1/s1
InChIKeyXUUCDMNUNNVXBE-HFLPEKOISA-N
XLogP5.62
TPSA107.45 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.75
LogP ≤ 55.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-[3-[3-[(1R)-1-[[6-(1,1-dioxothian-4-yl)-7-oxo-8H-pyrido[2,3-d]pyrimidin-4-yl]amino]ethyl]-2-fluorophenyl]-3,3-difluoropropyl]piperidine-1-carboxylic acid
CID 170308053
methyl 2-[6-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)pyrimidin-4-yl]acetate
CID 138750516
7-[4-[1-[3-[difluoro(piperidin-4-yl)methyl]-2-fluorophenyl]ethylamino]-6-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-7-oxopyrido[2,3-d]pyrimidin-8-yl]heptanal
CID 170309843
1-[4-[4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-7-methoxypyrido[2,3-d]pyrimidin-6-yl]piperidin-1-yl]-2-hydroxyethanone
CID 164918570
4-[[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]-6-[1-(fluoromethyl)cyclopropyl]pyrido[4,3-d]pyrimidin-7-one
CID 138750782
4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-6-(3-fluorobut-3-enyl)pyrido[4,3-d]pyrimidin-7-one
CID 155479410
1-[4-[4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxypyrido[2,3-d]pyrimidin-6-yl]-4-hydroxypiperidin-1-yl]-2-hydroxyethanone
CID 164919118
1-[3-[(1R)-1-[(6-dipropylphosphoryl-2-methylpyrido[2,3-d]pyrimidin-4-yl)amino]ethyl]-2-fluorophenyl]-1,1-difluoro-2-methylpropan-2-ol
CID 166057892
4-(2-ethoxy-4-fluoroanilino)-N-(piperidin-4-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 166712249
N-[2-[3-[(1R)-1-[[6-[1-(cyclopropanecarbonyl)-4-oxo-1,4λ5-azaphosphinan-4-yl]-2-methylpyrido[3,4-d]pyrimidin-4-yl]amino]ethyl]-2-fluorophenyl]-2,2-difluoroethyl]-N-methylmethanesulfonamide
CID 166073129
2-[6-[[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)pyrimidin-4-yl]-N-[1-(fluoromethyl)cyclopropyl]acetamide
CID 138750700
2-[3-[(1R)-1-[(6-dimethylphosphoryl-2-methylpyrido[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-fluorophenyl]-2,2-difluoroethanol
CID 166057864

Frequently Asked Questions

What is the IUPAC name of [[6-[[(1R)-1-[3-(1,1-difluoro-3-piperidin-4-ylpropyl)-2-fluorophenyl]ethyl]amino]-5-ethenylpyrimidin-4-yl]-propylamino]-propylsulfonylmethanol?
The IUPAC name of [[6-[[(1R)-1-[3-(1,1-difluoro-3-piperidin-4-ylpropyl)-2-fluorophenyl]ethyl]amino]-5-ethenylpyrimidin-4-yl]-propylamino]-propylsulfonylmethanol (CID 169254487) is [[6-[[(1R)-1-[3-(1,1-difluoro-3-piperidin-4-ylpropyl)-2-fluorophenyl]ethyl]amino]-5-ethenylpyrimidin-4-yl]-propylamino]-propylsulfonylmethanol.
What is the SMILES notation for [[6-[[(1R)-1-[3-(1,1-difluoro-3-piperidin-4-ylpropyl)-2-fluorophenyl]ethyl]amino]-5-ethenylpyrimidin-4-yl]-propylamino]-propylsulfonylmethanol?
The canonical SMILES for [[6-[[(1R)-1-[3-(1,1-difluoro-3-piperidin-4-ylpropyl)-2-fluorophenyl]ethyl]amino]-5-ethenylpyrimidin-4-yl]-propylamino]-propylsulfonylmethanol is C=Cc1c(N[C@H](C)c2cccc(C(F)(F)CCC3CCNCC3)c2F)ncnc1N(CCC)C(O)S(=O)(=O)CCC.
What is the InChIKey of [[6-[[(1R)-1-[3-(1,1-difluoro-3-piperidin-4-ylpropyl)-2-fluorophenyl]ethyl]amino]-5-ethenylpyrimidin-4-yl]-propylamino]-propylsulfonylmethanol?
The InChIKey is XUUCDMNUNNVXBE-HFLPEKOISA-N. The full InChI is InChI=1S/C29H42F3N5O3S/c1-5-17-37(28(38)41(39,40)18-6-2)27-22(7-3)26(34-19-35-27)36-20(4)23-9-8-10-24(25(23)30)29(31,32)14-11-21-12-15-33-16-13-21/h7-10,19-21,28,33,38H,3,5-6,11-18H2,1-2,4H3,(H,34,35,36)/t20-,28?/m1/s1.
What are the key properties of [[6-[[(1R)-1-[3-(1,1-difluoro-3-piperidin-4-ylpropyl)-2-fluorophenyl]ethyl]amino]-5-ethenylpyrimidin-4-yl]-propylamino]-propylsulfonylmethanol?
[[6-[[(1R)-1-[3-(1,1-difluoro-3-piperidin-4-ylpropyl)-2-fluorophenyl]ethyl]amino]-5-ethenylpyrimidin-4-yl]-propylamino]-propylsulfonylmethanol has a molecular weight of 597.75 g/mol, XLogP of 5.62, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [[6-[[(1R)-1-[3-(1,1-difluoro-3-piperidin-4-ylpropyl)-2-fluorophenyl]ethyl]amino]-5-ethenylpyrimidin-4-yl]-propylamino]-propylsulfonylmethanol is sourced from PubChem (CID 169254487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).