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

C18H18ClFN6O3 — CID 67285767

IUPACmethyl 3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]morpholine-4-carboxylate
SMILESCOC(=O)N1CCOCC1CNc1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F
InChIInChI=1S/C18H18ClFN6O3/c1-28-18(27)26-2-3-29-9-11(26)6-22-17-14(20)8-24-16(25-17)13-7-23-15-12(13)4-10(19)5-21-15/h4-5,7-8,11H,2-3,6,9H2,1H3,(H,21,23)(H,22,24,25)
InChIKeyCAPYDNGRZXTCIS-UHFFFAOYSA-N
MW420.83 g/mol
LogP2.69
Rot. Bonds4

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

methyl 3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]morpholine-4-carboxylate (PubChem CID 67285767) has the molecular formula C18H18ClFN6O3 and a molecular weight of 420.83 g/mol. Its IUPAC name is methyl 3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]morpholine-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]morpholine-4-carboxylate
PubChem CID67285767
Molecular FormulaC18H18ClFN6O3
Molecular Weight420.83 g/mol
Exact Mass420.11
IUPAC Namemethyl 3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]morpholine-4-carboxylate
SMILESCOC(=O)N1CCOCC1CNc1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F
InChIInChI=1S/C18H18ClFN6O3/c1-28-18(27)26-2-3-29-9-11(26)6-22-17-14(20)8-24-16(25-17)13-7-23-15-12(13)4-10(19)5-21-15/h4-5,7-8,11H,2-3,6,9H2,1H3,(H,21,23)(H,22,24,25)
InChIKeyCAPYDNGRZXTCIS-UHFFFAOYSA-N
XLogP2.69
TPSA105.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.83
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]morpholine-4-carboxylate?
The IUPAC name of methyl 3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]morpholine-4-carboxylate (CID 67285767) is methyl 3-[[[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 methyl 3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]morpholine-4-carboxylate?
The canonical SMILES for methyl 3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]morpholine-4-carboxylate is COC(=O)N1CCOCC1CNc1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F.
What is the InChIKey of methyl 3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]morpholine-4-carboxylate?
The InChIKey is CAPYDNGRZXTCIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClFN6O3/c1-28-18(27)26-2-3-29-9-11(26)6-22-17-14(20)8-24-16(25-17)13-7-23-15-12(13)4-10(19)5-21-15/h4-5,7-8,11H,2-3,6,9H2,1H3,(H,21,23)(H,22,24,25).
What are the key properties of methyl 3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]morpholine-4-carboxylate?
methyl 3-[[[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 420.83 g/mol, XLogP of 2.69, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[[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 67285767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).