propan-2-yl 2-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]morpholine-4-carboxylate

C20H22ClFN6O3 — CID 67286183

IUPACpropan-2-yl 2-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]morpholine-4-carboxylate
SMILESCC(C)OC(=O)N1CCOC(CNc2nc(-c3c[nH]c4ncc(Cl)cc34)ncc2F)C1
InChIInChI=1S/C20H22ClFN6O3/c1-11(2)31-20(29)28-3-4-30-13(10-28)7-24-19-16(22)9-26-18(27-19)15-8-25-17-14(15)5-12(21)6-23-17/h5-6,8-9,11,13H,3-4,7,10H2,1-2H3,(H,23,25)(H,24,26,27)
InChIKeyRTEQETFNSMYORK-UHFFFAOYSA-N
MW448.89 g/mol
LogP3.47
Rot. Bonds5

About propan-2-yl 2-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]morpholine-4-carboxylate

propan-2-yl 2-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]morpholine-4-carboxylate (PubChem CID 67286183) has the molecular formula C20H22ClFN6O3 and a molecular weight of 448.89 g/mol. Its IUPAC name is propan-2-yl 2-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]morpholine-4-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]morpholine-4-carboxylate
PubChem CID67286183
Molecular FormulaC20H22ClFN6O3
Molecular Weight448.89 g/mol
Exact Mass448.14
IUPAC Namepropan-2-yl 2-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]morpholine-4-carboxylate
SMILESCC(C)OC(=O)N1CCOC(CNc2nc(-c3c[nH]c4ncc(Cl)cc34)ncc2F)C1
InChIInChI=1S/C20H22ClFN6O3/c1-11(2)31-20(29)28-3-4-30-13(10-28)7-24-19-16(22)9-26-18(27-19)15-8-25-17-14(15)5-12(21)6-23-17/h5-6,8-9,11,13H,3-4,7,10H2,1-2H3,(H,23,25)(H,24,26,27)
InChIKeyRTEQETFNSMYORK-UHFFFAOYSA-N
XLogP3.47
TPSA105.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.89
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze propan-2-yl 2-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]morpholine-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]morpholine-4-carboxylate?
The IUPAC name of propan-2-yl 2-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]morpholine-4-carboxylate (CID 67286183) is propan-2-yl 2-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]morpholine-4-carboxylate.
What is the SMILES notation for propan-2-yl 2-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]morpholine-4-carboxylate?
The canonical SMILES for propan-2-yl 2-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]morpholine-4-carboxylate is CC(C)OC(=O)N1CCOC(CNc2nc(-c3c[nH]c4ncc(Cl)cc34)ncc2F)C1.
What is the InChIKey of propan-2-yl 2-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]morpholine-4-carboxylate?
The InChIKey is RTEQETFNSMYORK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClFN6O3/c1-11(2)31-20(29)28-3-4-30-13(10-28)7-24-19-16(22)9-26-18(27-19)15-8-25-17-14(15)5-12(21)6-23-17/h5-6,8-9,11,13H,3-4,7,10H2,1-2H3,(H,23,25)(H,24,26,27).
What are the key properties of propan-2-yl 2-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]morpholine-4-carboxylate?
propan-2-yl 2-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]morpholine-4-carboxylate has a molecular weight of 448.89 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 propan-2-yl 2-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]morpholine-4-carboxylate is sourced from PubChem (CID 67286183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).