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

C20H22ClFN6O2 — CID 67286010

IUPAC1-[3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CCCC(CNc2nc(-c3c[nH]c4ncc(Cl)cc34)ncc2F)C1
InChIInChI=1S/C20H22ClFN6O2/c1-30-11-17(29)28-4-2-3-12(10-28)6-23-20-16(22)9-26-19(27-20)15-8-25-18-14(15)5-13(21)7-24-18/h5,7-9,12H,2-4,6,10-11H2,1H3,(H,24,25)(H,23,26,27)
InChIKeyLAMBCEMVSXEHTD-UHFFFAOYSA-N
MW432.89 g/mol
LogP3.11
Rot. Bonds6

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

1-[3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]-2-methoxyethanone (PubChem CID 67286010) has the molecular formula C20H22ClFN6O2 and a molecular weight of 432.89 g/mol. Its IUPAC name is 1-[3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]-2-methoxyethanone.

Molecular Properties

Compound Name1-[3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]-2-methoxyethanone
PubChem CID67286010
Molecular FormulaC20H22ClFN6O2
Molecular Weight432.89 g/mol
Exact Mass432.15
IUPAC Name1-[3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CCCC(CNc2nc(-c3c[nH]c4ncc(Cl)cc34)ncc2F)C1
InChIInChI=1S/C20H22ClFN6O2/c1-30-11-17(29)28-4-2-3-12(10-28)6-23-20-16(22)9-26-19(27-20)15-8-25-18-14(15)5-13(21)7-24-18/h5,7-9,12H,2-4,6,10-11H2,1H3,(H,24,25)(H,23,26,27)
InChIKeyLAMBCEMVSXEHTD-UHFFFAOYSA-N
XLogP3.11
TPSA96.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.89
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]-2-methoxyethanone?
The IUPAC name of 1-[3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]-2-methoxyethanone (CID 67286010) is 1-[3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]-2-methoxyethanone.
What is the SMILES notation for 1-[3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]-2-methoxyethanone?
The canonical SMILES for 1-[3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]-2-methoxyethanone is COCC(=O)N1CCCC(CNc2nc(-c3c[nH]c4ncc(Cl)cc34)ncc2F)C1.
What is the InChIKey of 1-[3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]-2-methoxyethanone?
The InChIKey is LAMBCEMVSXEHTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClFN6O2/c1-30-11-17(29)28-4-2-3-12(10-28)6-23-20-16(22)9-26-19(27-20)15-8-25-18-14(15)5-13(21)7-24-18/h5,7-9,12H,2-4,6,10-11H2,1H3,(H,24,25)(H,23,26,27).
What are the key properties of 1-[3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]-2-methoxyethanone?
1-[3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]-2-methoxyethanone has a molecular weight of 432.89 g/mol, XLogP of 3.11, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]-2-methoxyethanone is sourced from PubChem (CID 67286010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).