4-tert-butyl-N-[(1S,3S)-3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]cyclohexyl]benzamide;bis(4-tert-butyl-N-[(1R,3R)-3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]cyclohexyl]benzamide)

C90H114F3N15O9 — CID 159431414

IUPAC4-tert-butyl-N-[(1S,3S)-3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]cyclohexyl]benzamide;bis(4-tert-butyl-N-[(1R,3R)-3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]cyclohexyl]benzamide)
SMILESCOCCOc1ccc(Nc2ncc(F)c(N[C@@H]3CCC[C@@H](NC(=O)c4ccc(C(C)(C)C)cc4)C3)n2)cc1.COCCOc1ccc(Nc2ncc(F)c(N[C@@H]3CCC[C@@H](NC(=O)c4ccc(C(C)(C)C)cc4)C3)n2)cc1.COCCOc1ccc(Nc2ncc(F)c(N[C@H]3CCC[C@H](NC(=O)c4ccc(C(C)(C)C)cc4)C3)n2)cc1
InChIInChI=1S/3C30H38FN5O3/c3*1-30(2,3)21-10-8-20(9-11-21)28(37)34-24-7-5-6-23(18-24)33-27-26(31)19-32-29(36-27)35-22-12-14-25(15-13-22)39-17-16-38-4/h3*8-15,19,23-24H,5-7,16-18H2,1-4H3,(H,34,37)(H2,32,33,35,36)/t3*23-,24-/m110/s1
InChIKeyLRALPPNLWNYUEW-GJHSSXSDSA-N
MW1606.99 g/mol
LogP17.51
Rot. Bonds30

About 4-tert-butyl-N-[(1S,3S)-3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]cyclohexyl]benzamide;bis(4-tert-butyl-N-[(1R,3R)-3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]cyclohexyl]benzamide)

4-tert-butyl-N-[(1S,3S)-3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]cyclohexyl]benzamide;bis(4-tert-butyl-N-[(1R,3R)-3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]cyclohexyl]benzamide) (PubChem CID 159431414) has the molecular formula C90H114F3N15O9 and a molecular weight of 1606.99 g/mol. Its IUPAC name is 4-tert-butyl-N-[(1S,3S)-3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]cyclohexyl]benzamide;bis(4-tert-butyl-N-[(1R,3R)-3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]cyclohexyl]benzamide).

Molecular Properties

Compound Name4-tert-butyl-N-[(1S,3S)-3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]cyclohexyl]benzamide;bis(4-tert-butyl-N-[(1R,3R)-3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]cyclohexyl]benzamide)
PubChem CID159431414
Molecular FormulaC90H114F3N15O9
Molecular Weight1606.99 g/mol
Exact Mass1605.89
IUPAC Name4-tert-butyl-N-[(1S,3S)-3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]cyclohexyl]benzamide;bis(4-tert-butyl-N-[(1R,3R)-3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]cyclohexyl]benzamide)
SMILESCOCCOc1ccc(Nc2ncc(F)c(N[C@@H]3CCC[C@@H](NC(=O)c4ccc(C(C)(C)C)cc4)C3)n2)cc1.COCCOc1ccc(Nc2ncc(F)c(N[C@@H]3CCC[C@@H](NC(=O)c4ccc(C(C)(C)C)cc4)C3)n2)cc1.COCCOc1ccc(Nc2ncc(F)c(N[C@H]3CCC[C@H](NC(=O)c4ccc(C(C)(C)C)cc4)C3)n2)cc1
InChIInChI=1S/3C30H38FN5O3/c3*1-30(2,3)21-10-8-20(9-11-21)28(37)34-24-7-5-6-23(18-24)33-27-26(31)19-32-29(36-27)35-22-12-14-25(15-13-22)39-17-16-38-4/h3*8-15,19,23-24H,5-7,16-18H2,1-4H3,(H,34,37)(H2,32,33,35,36)/t3*23-,24-/m110/s1
InChIKeyLRALPPNLWNYUEW-GJHSSXSDSA-N
XLogP17.51
TPSA292.20 Ų
H-Bond Donors9
H-Bond Acceptors21
Rotatable Bonds30
Heavy Atoms117
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001606.99
LogP ≤ 517.51
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-tert-butyl-N-[(1S,3S)-3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]cyclohexyl]benzamide;bis(4-tert-butyl-N-[(1R,3R)-3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]cyclohexyl]benzamide) with MolForge

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Related Compounds

4-tert-butyl-N-[1-[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]pyrrolidin-3-yl]benzamide
CID 135370188
2,3,4,5,6-pentafluoro-N-[4-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
CID 155578495
4-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]anilino]-N-hydroxybutanamide
CID 166068658
5-fluoro-2-N-[4-(2-methoxyethoxy)phenyl]-4-N-(2-propylphenyl)pyrimidine-2,4-diamine
CID 156742595
2-N-[3,5-bis(2-methoxyethoxy)phenyl]-5-fluoro-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine
CID 68664714
N-(2-aminophenyl)-4-[[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]anilino]methyl]benzamide
CID 166068665
N-[4-[[4-(cyclohexylamino)-5-fluoropyrimidin-2-yl]amino]phenyl]-N-methylacetamide
CID 11660432
tert-butyl N-[(1S,3S)-3-[(4-tert-butylbenzoyl)amino]cyclohexyl]carbamate
CID 124675025
N-[2,4-dideuterio-5-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 71609779
4-butoxy-N-cyclobutylbenzamide
CID 71449411
4-[[2-(4-carboxyanilino)-5-fluoropyrimidin-4-yl]amino]benzoic acid
CID 22060467
2-[4-[[2-[4-(carboxymethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenoxy]acetic acid
CID 118729094

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[(1S,3S)-3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]cyclohexyl]benzamide;bis(4-tert-butyl-N-[(1R,3R)-3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]cyclohexyl]benzamide)?
The IUPAC name of 4-tert-butyl-N-[(1S,3S)-3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]cyclohexyl]benzamide;bis(4-tert-butyl-N-[(1R,3R)-3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]cyclohexyl]benzamide) (CID 159431414) is 4-tert-butyl-N-[(1S,3S)-3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]cyclohexyl]benzamide;bis(4-tert-butyl-N-[(1R,3R)-3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]cyclohexyl]benzamide).
What is the SMILES notation for 4-tert-butyl-N-[(1S,3S)-3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]cyclohexyl]benzamide;bis(4-tert-butyl-N-[(1R,3R)-3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]cyclohexyl]benzamide)?
The canonical SMILES for 4-tert-butyl-N-[(1S,3S)-3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]cyclohexyl]benzamide;bis(4-tert-butyl-N-[(1R,3R)-3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]cyclohexyl]benzamide) is COCCOc1ccc(Nc2ncc(F)c(N[C@@H]3CCC[C@@H](NC(=O)c4ccc(C(C)(C)C)cc4)C3)n2)cc1.COCCOc1ccc(Nc2ncc(F)c(N[C@@H]3CCC[C@@H](NC(=O)c4ccc(C(C)(C)C)cc4)C3)n2)cc1.COCCOc1ccc(Nc2ncc(F)c(N[C@H]3CCC[C@H](NC(=O)c4ccc(C(C)(C)C)cc4)C3)n2)cc1.
What is the InChIKey of 4-tert-butyl-N-[(1S,3S)-3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]cyclohexyl]benzamide;bis(4-tert-butyl-N-[(1R,3R)-3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]cyclohexyl]benzamide)?
The InChIKey is LRALPPNLWNYUEW-GJHSSXSDSA-N. The full InChI is InChI=1S/3C30H38FN5O3/c3*1-30(2,3)21-10-8-20(9-11-21)28(37)34-24-7-5-6-23(18-24)33-27-26(31)19-32-29(36-27)35-22-12-14-25(15-13-22)39-17-16-38-4/h3*8-15,19,23-24H,5-7,16-18H2,1-4H3,(H,34,37)(H2,32,33,35,36)/t3*23-,24-/m110/s1.
What are the key properties of 4-tert-butyl-N-[(1S,3S)-3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]cyclohexyl]benzamide;bis(4-tert-butyl-N-[(1R,3R)-3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]cyclohexyl]benzamide)?
4-tert-butyl-N-[(1S,3S)-3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]cyclohexyl]benzamide;bis(4-tert-butyl-N-[(1R,3R)-3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]cyclohexyl]benzamide) has a molecular weight of 1606.99 g/mol, XLogP of 17.51, 30 rotatable bonds, 9 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[(1S,3S)-3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]cyclohexyl]benzamide;bis(4-tert-butyl-N-[(1R,3R)-3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]cyclohexyl]benzamide) is sourced from PubChem (CID 159431414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).