oxolan-3-ylmethyl (3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]pyrrolidine-1-carboxylate

C21H22ClFN6O3 — CID 67285975

IUPACoxolan-3-ylmethyl (3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]pyrrolidine-1-carboxylate
SMILESO=C(OCC1CCOC1)N1CC[C@H](Nc2nc(-c3c[nH]c4ncc(Cl)cc34)ncc2F)C1
InChIInChI=1S/C21H22ClFN6O3/c22-13-5-15-16(7-25-18(15)24-6-13)19-26-8-17(23)20(28-19)27-14-1-3-29(9-14)21(30)32-11-12-2-4-31-10-12/h5-8,12,14H,1-4,9-11H2,(H,24,25)(H,26,27,28)/t12?,14-/m0/s1
InChIKeyAEICXLSLCIRZBJ-PYMCNQPYSA-N
MW460.90 g/mol
LogP3.47
Rot. Bonds5

About oxolan-3-ylmethyl (3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]pyrrolidine-1-carboxylate

oxolan-3-ylmethyl (3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]pyrrolidine-1-carboxylate (PubChem CID 67285975) has the molecular formula C21H22ClFN6O3 and a molecular weight of 460.90 g/mol. Its IUPAC name is oxolan-3-ylmethyl (3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nameoxolan-3-ylmethyl (3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]pyrrolidine-1-carboxylate
PubChem CID67285975
Molecular FormulaC21H22ClFN6O3
Molecular Weight460.90 g/mol
Exact Mass460.14
IUPAC Nameoxolan-3-ylmethyl (3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]pyrrolidine-1-carboxylate
SMILESO=C(OCC1CCOC1)N1CC[C@H](Nc2nc(-c3c[nH]c4ncc(Cl)cc34)ncc2F)C1
InChIInChI=1S/C21H22ClFN6O3/c22-13-5-15-16(7-25-18(15)24-6-13)19-26-8-17(23)20(28-19)27-14-1-3-29(9-14)21(30)32-11-12-2-4-31-10-12/h5-8,12,14H,1-4,9-11H2,(H,24,25)(H,26,27,28)/t12?,14-/m0/s1
InChIKeyAEICXLSLCIRZBJ-PYMCNQPYSA-N
XLogP3.47
TPSA105.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.90
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of oxolan-3-ylmethyl (3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]pyrrolidine-1-carboxylate?
The IUPAC name of oxolan-3-ylmethyl (3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]pyrrolidine-1-carboxylate (CID 67285975) is oxolan-3-ylmethyl (3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for oxolan-3-ylmethyl (3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]pyrrolidine-1-carboxylate?
The canonical SMILES for oxolan-3-ylmethyl (3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]pyrrolidine-1-carboxylate is O=C(OCC1CCOC1)N1CC[C@H](Nc2nc(-c3c[nH]c4ncc(Cl)cc34)ncc2F)C1.
What is the InChIKey of oxolan-3-ylmethyl (3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]pyrrolidine-1-carboxylate?
The InChIKey is AEICXLSLCIRZBJ-PYMCNQPYSA-N. The full InChI is InChI=1S/C21H22ClFN6O3/c22-13-5-15-16(7-25-18(15)24-6-13)19-26-8-17(23)20(28-19)27-14-1-3-29(9-14)21(30)32-11-12-2-4-31-10-12/h5-8,12,14H,1-4,9-11H2,(H,24,25)(H,26,27,28)/t12?,14-/m0/s1.
What are the key properties of oxolan-3-ylmethyl (3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]pyrrolidine-1-carboxylate?
oxolan-3-ylmethyl (3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]pyrrolidine-1-carboxylate has a molecular weight of 460.90 g/mol, XLogP of 3.47, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for oxolan-3-ylmethyl (3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 67285975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).