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

C21H24ClFN6O2 — CID 67285646

IUPAC1-[3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]morpholin-4-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)N1CCOCC1CNc1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F
InChIInChI=1S/C21H24ClFN6O2/c1-21(2,3)20(30)29-4-5-31-11-13(29)8-25-19-16(23)10-27-18(28-19)15-9-26-17-14(15)6-12(22)7-24-17/h6-7,9-10,13H,4-5,8,11H2,1-3H3,(H,24,26)(H,25,27,28)
InChIKeySGCHONURLHWRIH-UHFFFAOYSA-N
MW446.91 g/mol
LogP3.50
Rot. Bonds4

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

1-[3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]morpholin-4-yl]-2,2-dimethylpropan-1-one (PubChem CID 67285646) has the molecular formula C21H24ClFN6O2 and a molecular weight of 446.91 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]morpholin-4-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]morpholin-4-yl]-2,2-dimethylpropan-1-one
PubChem CID67285646
Molecular FormulaC21H24ClFN6O2
Molecular Weight446.91 g/mol
Exact Mass446.16
IUPAC Name1-[3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]morpholin-4-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)N1CCOCC1CNc1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F
InChIInChI=1S/C21H24ClFN6O2/c1-21(2,3)20(30)29-4-5-31-11-13(29)8-25-19-16(23)10-27-18(28-19)15-9-26-17-14(15)6-12(22)7-24-17/h6-7,9-10,13H,4-5,8,11H2,1-3H3,(H,24,26)(H,25,27,28)
InChIKeySGCHONURLHWRIH-UHFFFAOYSA-N
XLogP3.50
TPSA96.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.91
LogP ≤ 53.50
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]morpholin-4-yl]-2,2-dimethylpropan-1-one 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]morpholin-4-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]morpholin-4-yl]-2,2-dimethylpropan-1-one (CID 67285646) is 1-[3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]morpholin-4-yl]-2,2-dimethylpropan-1-one.
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]morpholin-4-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]morpholin-4-yl]-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)N1CCOCC1CNc1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F.
What is the InChIKey of 1-[3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]morpholin-4-yl]-2,2-dimethylpropan-1-one?
The InChIKey is SGCHONURLHWRIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClFN6O2/c1-21(2,3)20(30)29-4-5-31-11-13(29)8-25-19-16(23)10-27-18(28-19)15-9-26-17-14(15)6-12(22)7-24-17/h6-7,9-10,13H,4-5,8,11H2,1-3H3,(H,24,26)(H,25,27,28).
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]morpholin-4-yl]-2,2-dimethylpropan-1-one?
1-[3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]morpholin-4-yl]-2,2-dimethylpropan-1-one has a molecular weight of 446.91 g/mol, XLogP of 3.50, 4 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]morpholin-4-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 67285646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).