(2S,5S)-2-cyclohexyl-1-[(2S)-2-[2-(2-fluoro-N-methylanilino)pyrimidin-4-yl]pyrrolidin-1-yl]-5-(methylamino)hexane-1,4-dione

C28H38FN5O2 — CID 58515411

IUPAC(2S,5S)-2-cyclohexyl-1-[(2S)-2-[2-(2-fluoro-N-methylanilino)pyrimidin-4-yl]pyrrolidin-1-yl]-5-(methylamino)hexane-1,4-dione
SMILESCN[C@@H](C)C(=O)C[C@H](C(=O)N1CCC[C@H]1c1ccnc(N(C)c2ccccc2F)n1)C1CCCCC1
InChIInChI=1S/C28H38FN5O2/c1-19(30-2)26(35)18-21(20-10-5-4-6-11-20)27(36)34-17-9-14-25(34)23-15-16-31-28(32-23)33(3)24-13-8-7-12-22(24)29/h7-8,12-13,15-16,19-21,25,30H,4-6,9-11,14,17-18H2,1-3H3/t19-,21-,25-/m0/s1
InChIKeyQOAMROIULUSADD-OWHZGTRUSA-N
MW495.64 g/mol
LogP4.81
Rot. Bonds9

About (2S,5S)-2-cyclohexyl-1-[(2S)-2-[2-(2-fluoro-N-methylanilino)pyrimidin-4-yl]pyrrolidin-1-yl]-5-(methylamino)hexane-1,4-dione

(2S,5S)-2-cyclohexyl-1-[(2S)-2-[2-(2-fluoro-N-methylanilino)pyrimidin-4-yl]pyrrolidin-1-yl]-5-(methylamino)hexane-1,4-dione (PubChem CID 58515411) has the molecular formula C28H38FN5O2 and a molecular weight of 495.64 g/mol. Its IUPAC name is (2S,5S)-2-cyclohexyl-1-[(2S)-2-[2-(2-fluoro-N-methylanilino)pyrimidin-4-yl]pyrrolidin-1-yl]-5-(methylamino)hexane-1,4-dione.

Molecular Properties

Compound Name(2S,5S)-2-cyclohexyl-1-[(2S)-2-[2-(2-fluoro-N-methylanilino)pyrimidin-4-yl]pyrrolidin-1-yl]-5-(methylamino)hexane-1,4-dione
PubChem CID58515411
Molecular FormulaC28H38FN5O2
Molecular Weight495.64 g/mol
Exact Mass495.30
IUPAC Name(2S,5S)-2-cyclohexyl-1-[(2S)-2-[2-(2-fluoro-N-methylanilino)pyrimidin-4-yl]pyrrolidin-1-yl]-5-(methylamino)hexane-1,4-dione
SMILESCN[C@@H](C)C(=O)C[C@H](C(=O)N1CCC[C@H]1c1ccnc(N(C)c2ccccc2F)n1)C1CCCCC1
InChIInChI=1S/C28H38FN5O2/c1-19(30-2)26(35)18-21(20-10-5-4-6-11-20)27(36)34-17-9-14-25(34)23-15-16-31-28(32-23)33(3)24-13-8-7-12-22(24)29/h7-8,12-13,15-16,19-21,25,30H,4-6,9-11,14,17-18H2,1-3H3/t19-,21-,25-/m0/s1
InChIKeyQOAMROIULUSADD-OWHZGTRUSA-N
XLogP4.81
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.64
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-N-[(1S)-1-cyclohexyl-2-[(2R)-2-[2-(2-fluoro-N-methylanilino)pyrimidin-4-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
CID 11526136
(2S,5S)-2-cyclohexyl-5-(methylamino)-1-[(2S)-2-(2-phenoxypyrimidin-4-yl)pyrrolidin-1-yl]hexane-1,4-dione
CID 58515441
(2S,5S)-2-cyclohexyl-1-[(2S)-2-[5-fluoro-2-(4-fluoro-N-methylanilino)-4-pyridinyl]pyrrolidin-1-yl]-5-(methylamino)hexane-1,4-dione
CID 58191779
(2S,5S)-2-cyclohexyl-5-(methylamino)-1-[(2S)-2-(4-phenoxyphenyl)pyrrolidin-1-yl]hexane-1,4-dione
CID 58515453
2-cyclohexyl-1-[2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-pyridinyl]pyrrolidin-1-yl]-5-(methylamino)hexane-1,4-dione
CID 58111858
4-[(2S)-1-(2-cyclohexylethyl)pyrrolidin-2-yl]-N-(2-fluorophenyl)-N-methylpyrimidin-2-amine
CID 143118429
2-cyclohexyl-1-[2-[2-(6-fluoroindol-1-yl)-4-pyridinyl]pyrrolidin-1-yl]-5-(methylamino)hexane-1,4-dione
CID 58111901
(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[6-(N,2-dimethylanilino)-2-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
CID 143118435
(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[6-(N-methylanilino)-2-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
CID 59787975
(2R,5S)-1-[(2S)-2-[[bis(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione
CID 58515438
(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(4-fluoro-N-methylanilino)-2-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
CID 24857542
6-[(2S)-1-(3-cyclohexylprop-1-en-2-yl)pyrrolidin-2-yl]-N-(2,4-difluorophenyl)-N-methylpyridin-2-amine;2-(methylamino)propanamide
CID 143118384

Frequently Asked Questions

What is the IUPAC name of (2S,5S)-2-cyclohexyl-1-[(2S)-2-[2-(2-fluoro-N-methylanilino)pyrimidin-4-yl]pyrrolidin-1-yl]-5-(methylamino)hexane-1,4-dione?
The IUPAC name of (2S,5S)-2-cyclohexyl-1-[(2S)-2-[2-(2-fluoro-N-methylanilino)pyrimidin-4-yl]pyrrolidin-1-yl]-5-(methylamino)hexane-1,4-dione (CID 58515411) is (2S,5S)-2-cyclohexyl-1-[(2S)-2-[2-(2-fluoro-N-methylanilino)pyrimidin-4-yl]pyrrolidin-1-yl]-5-(methylamino)hexane-1,4-dione.
What is the SMILES notation for (2S,5S)-2-cyclohexyl-1-[(2S)-2-[2-(2-fluoro-N-methylanilino)pyrimidin-4-yl]pyrrolidin-1-yl]-5-(methylamino)hexane-1,4-dione?
The canonical SMILES for (2S,5S)-2-cyclohexyl-1-[(2S)-2-[2-(2-fluoro-N-methylanilino)pyrimidin-4-yl]pyrrolidin-1-yl]-5-(methylamino)hexane-1,4-dione is CN[C@@H](C)C(=O)C[C@H](C(=O)N1CCC[C@H]1c1ccnc(N(C)c2ccccc2F)n1)C1CCCCC1.
What is the InChIKey of (2S,5S)-2-cyclohexyl-1-[(2S)-2-[2-(2-fluoro-N-methylanilino)pyrimidin-4-yl]pyrrolidin-1-yl]-5-(methylamino)hexane-1,4-dione?
The InChIKey is QOAMROIULUSADD-OWHZGTRUSA-N. The full InChI is InChI=1S/C28H38FN5O2/c1-19(30-2)26(35)18-21(20-10-5-4-6-11-20)27(36)34-17-9-14-25(34)23-15-16-31-28(32-23)33(3)24-13-8-7-12-22(24)29/h7-8,12-13,15-16,19-21,25,30H,4-6,9-11,14,17-18H2,1-3H3/t19-,21-,25-/m0/s1.
What are the key properties of (2S,5S)-2-cyclohexyl-1-[(2S)-2-[2-(2-fluoro-N-methylanilino)pyrimidin-4-yl]pyrrolidin-1-yl]-5-(methylamino)hexane-1,4-dione?
(2S,5S)-2-cyclohexyl-1-[(2S)-2-[2-(2-fluoro-N-methylanilino)pyrimidin-4-yl]pyrrolidin-1-yl]-5-(methylamino)hexane-1,4-dione has a molecular weight of 495.64 g/mol, XLogP of 4.81, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-2-cyclohexyl-1-[(2S)-2-[2-(2-fluoro-N-methylanilino)pyrimidin-4-yl]pyrrolidin-1-yl]-5-(methylamino)hexane-1,4-dione is sourced from PubChem (CID 58515411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).