tert-butyl N-[(2S)-1-[[(1S,3R)-3-[2-[2-[(2-fluoro-4-pyridinyl)amino]-4-morpholin-4-ylpyrimidin-5-yl]ethynyl]cyclohexyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate

C30H40FN7O4 — CID 90053504

IUPACtert-butyl N-[(2S)-1-[[(1S,3R)-3-[2-[2-[(2-fluoro-4-pyridinyl)amino]-4-morpholin-4-ylpyrimidin-5-yl]ethynyl]cyclohexyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
SMILESC[C@@H](C(=O)N[C@H]1CCC[C@@H](C#Cc2cnc(Nc3ccnc(F)c3)nc2N2CCOCC2)C1)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C30H40FN7O4/c1-20(37(5)29(40)42-30(2,3)4)27(39)34-23-8-6-7-21(17-23)9-10-22-19-33-28(35-24-11-12-32-25(31)18-24)36-26(22)38-13-15-41-16-14-38/h11-12,18-21,23H,6-8,13-17H2,1-5H3,(H,34,39)(H,32,33,35,36)/t20-,21-,23-/m0/s1
InChIKeyTZXZQGUCNPRQER-FUDKSRODSA-N
MW581.69 g/mol
LogP3.87
Rot. Bonds6

About tert-butyl N-[(2S)-1-[[(1S,3R)-3-[2-[2-[(2-fluoro-4-pyridinyl)amino]-4-morpholin-4-ylpyrimidin-5-yl]ethynyl]cyclohexyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate

tert-butyl N-[(2S)-1-[[(1S,3R)-3-[2-[2-[(2-fluoro-4-pyridinyl)amino]-4-morpholin-4-ylpyrimidin-5-yl]ethynyl]cyclohexyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate (PubChem CID 90053504) has the molecular formula C30H40FN7O4 and a molecular weight of 581.69 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(1S,3R)-3-[2-[2-[(2-fluoro-4-pyridinyl)amino]-4-morpholin-4-ylpyrimidin-5-yl]ethynyl]cyclohexyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[[(1S,3R)-3-[2-[2-[(2-fluoro-4-pyridinyl)amino]-4-morpholin-4-ylpyrimidin-5-yl]ethynyl]cyclohexyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
PubChem CID90053504
Molecular FormulaC30H40FN7O4
Molecular Weight581.69 g/mol
Exact Mass581.31
IUPAC Nametert-butyl N-[(2S)-1-[[(1S,3R)-3-[2-[2-[(2-fluoro-4-pyridinyl)amino]-4-morpholin-4-ylpyrimidin-5-yl]ethynyl]cyclohexyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
SMILESC[C@@H](C(=O)N[C@H]1CCC[C@@H](C#Cc2cnc(Nc3ccnc(F)c3)nc2N2CCOCC2)C1)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C30H40FN7O4/c1-20(37(5)29(40)42-30(2,3)4)27(39)34-23-8-6-7-21(17-23)9-10-22-19-33-28(35-24-11-12-32-25(31)18-24)36-26(22)38-13-15-41-16-14-38/h11-12,18-21,23H,6-8,13-17H2,1-5H3,(H,34,39)(H,32,33,35,36)/t20-,21-,23-/m0/s1
InChIKeyTZXZQGUCNPRQER-FUDKSRODSA-N
XLogP3.87
TPSA121.81 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.69
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[(1S,3R)-3-[2-[2-[(2-fluoro-4-pyridinyl)amino]-4-morpholin-4-ylpyrimidin-5-yl]ethynyl]cyclohexyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[[(1S,3R)-3-[2-[2-[(2-fluoro-4-pyridinyl)amino]-4-morpholin-4-ylpyrimidin-5-yl]ethynyl]cyclohexyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate (CID 90053504) is tert-butyl N-[(2S)-1-[[(1S,3R)-3-[2-[2-[(2-fluoro-4-pyridinyl)amino]-4-morpholin-4-ylpyrimidin-5-yl]ethynyl]cyclohexyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[[(1S,3R)-3-[2-[2-[(2-fluoro-4-pyridinyl)amino]-4-morpholin-4-ylpyrimidin-5-yl]ethynyl]cyclohexyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[[(1S,3R)-3-[2-[2-[(2-fluoro-4-pyridinyl)amino]-4-morpholin-4-ylpyrimidin-5-yl]ethynyl]cyclohexyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate is C[C@@H](C(=O)N[C@H]1CCC[C@@H](C#Cc2cnc(Nc3ccnc(F)c3)nc2N2CCOCC2)C1)N(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-1-[[(1S,3R)-3-[2-[2-[(2-fluoro-4-pyridinyl)amino]-4-morpholin-4-ylpyrimidin-5-yl]ethynyl]cyclohexyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?
The InChIKey is TZXZQGUCNPRQER-FUDKSRODSA-N. The full InChI is InChI=1S/C30H40FN7O4/c1-20(37(5)29(40)42-30(2,3)4)27(39)34-23-8-6-7-21(17-23)9-10-22-19-33-28(35-24-11-12-32-25(31)18-24)36-26(22)38-13-15-41-16-14-38/h11-12,18-21,23H,6-8,13-17H2,1-5H3,(H,34,39)(H,32,33,35,36)/t20-,21-,23-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[[(1S,3R)-3-[2-[2-[(2-fluoro-4-pyridinyl)amino]-4-morpholin-4-ylpyrimidin-5-yl]ethynyl]cyclohexyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?
tert-butyl N-[(2S)-1-[[(1S,3R)-3-[2-[2-[(2-fluoro-4-pyridinyl)amino]-4-morpholin-4-ylpyrimidin-5-yl]ethynyl]cyclohexyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate has a molecular weight of 581.69 g/mol, XLogP of 3.87, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[[(1S,3R)-3-[2-[2-[(2-fluoro-4-pyridinyl)amino]-4-morpholin-4-ylpyrimidin-5-yl]ethynyl]cyclohexyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 90053504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).