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

C20H22ClFN6O2 — CID 67285509

IUPAC1-[3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]morpholin-4-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CCOCC1CNc1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F
InChIInChI=1S/C20H22ClFN6O2/c1-11(2)20(29)28-3-4-30-10-13(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)
InChIKeyBGNWRRWYCUGQLZ-UHFFFAOYSA-N
MW432.89 g/mol
LogP3.11
Rot. Bonds5

About 1-[3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]morpholin-4-yl]-2-methylpropan-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-methylpropan-1-one (PubChem CID 67285509) 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]morpholin-4-yl]-2-methylpropan-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-methylpropan-1-one
PubChem CID67285509
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]morpholin-4-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CCOCC1CNc1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F
InChIInChI=1S/C20H22ClFN6O2/c1-11(2)20(29)28-3-4-30-10-13(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)
InChIKeyBGNWRRWYCUGQLZ-UHFFFAOYSA-N
XLogP3.11
TPSA96.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
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]morpholin-4-yl]-2-methylpropan-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-methylpropan-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-methylpropan-1-one (CID 67285509) is 1-[3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]morpholin-4-yl]-2-methylpropan-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-methylpropan-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-methylpropan-1-one is CC(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-methylpropan-1-one?
The InChIKey is BGNWRRWYCUGQLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClFN6O2/c1-11(2)20(29)28-3-4-30-10-13(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 1-[3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]morpholin-4-yl]-2-methylpropan-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-methylpropan-1-one has a molecular weight of 432.89 g/mol, XLogP of 3.11, 5 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-methylpropan-1-one is sourced from PubChem (CID 67285509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).