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

C18H18ClFN6O2 — CID 122518668

IUPAC(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-morpholin-4-ylpropan-1-one
SMILESC[C@@H](Nc1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F)C(=O)N1CCOCC1
InChIInChI=1S/C18H18ClFN6O2/c1-10(18(27)26-2-4-28-5-3-26)24-17-14(20)9-23-16(25-17)13-8-22-15-12(13)6-11(19)7-21-15/h6-10H,2-5H2,1H3,(H,21,22)(H,23,24,25)/t10-/m1/s1
InChIKeyZGPHHYVWQWFELK-SNVBAGLBSA-N
MW404.83 g/mol
LogP2.47
Rot. Bonds4

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

(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-morpholin-4-ylpropan-1-one (PubChem CID 122518668) has the molecular formula C18H18ClFN6O2 and a molecular weight of 404.83 g/mol. Its IUPAC name is (2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-morpholin-4-ylpropan-1-one.

Molecular Properties

Compound Name(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-morpholin-4-ylpropan-1-one
PubChem CID122518668
Molecular FormulaC18H18ClFN6O2
Molecular Weight404.83 g/mol
Exact Mass404.12
IUPAC Name(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-morpholin-4-ylpropan-1-one
SMILESC[C@@H](Nc1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F)C(=O)N1CCOCC1
InChIInChI=1S/C18H18ClFN6O2/c1-10(18(27)26-2-4-28-5-3-26)24-17-14(20)9-23-16(25-17)13-8-22-15-12(13)6-11(19)7-21-15/h6-10H,2-5H2,1H3,(H,21,22)(H,23,24,25)/t10-/m1/s1
InChIKeyZGPHHYVWQWFELK-SNVBAGLBSA-N
XLogP2.47
TPSA96.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.83
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-morpholin-4-ylpropan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-morpholin-4-ylpropan-1-one?
The IUPAC name of (2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-morpholin-4-ylpropan-1-one (CID 122518668) is (2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-morpholin-4-ylpropan-1-one.
What is the SMILES notation for (2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-morpholin-4-ylpropan-1-one?
The canonical SMILES for (2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-morpholin-4-ylpropan-1-one is C[C@@H](Nc1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F)C(=O)N1CCOCC1.
What is the InChIKey of (2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-morpholin-4-ylpropan-1-one?
The InChIKey is ZGPHHYVWQWFELK-SNVBAGLBSA-N. The full InChI is InChI=1S/C18H18ClFN6O2/c1-10(18(27)26-2-4-28-5-3-26)24-17-14(20)9-23-16(25-17)13-8-22-15-12(13)6-11(19)7-21-15/h6-10H,2-5H2,1H3,(H,21,22)(H,23,24,25)/t10-/m1/s1.
What are the key properties of (2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-morpholin-4-ylpropan-1-one?
(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-morpholin-4-ylpropan-1-one has a molecular weight of 404.83 g/mol, XLogP of 2.47, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-morpholin-4-ylpropan-1-one is sourced from PubChem (CID 122518668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).