(2S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-N-(2-morpholin-4-ylethyl)propanamide;molecular hydrogen

C20H29ClFN7O2 — CID 159262477

IUPAC(2S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-N-(2-morpholin-4-ylethyl)propanamide;molecular hydrogen
SMILESC[C@H](Nc1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F)C(=O)NCCN1CCOCC1.[H][H].[H][H].[H][H]
InChIInChI=1S/C20H23ClFN7O2.3H2/c1-12(20(30)23-2-3-29-4-6-31-7-5-29)27-19-16(22)11-26-18(28-19)15-10-25-17-14(15)8-13(21)9-24-17;;;/h8-12H,2-7H2,1H3,(H,23,30)(H,24,25)(H,26,27,28);3*1H/t12-;;;/m0.../s1
InChIKeyKWRMREPEXYXJBD-JNQXMBDASA-N
MW453.95 g/mol
LogP2.80
Rot. Bonds7

About (2S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-N-(2-morpholin-4-ylethyl)propanamide;molecular hydrogen

(2S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-N-(2-morpholin-4-ylethyl)propanamide;molecular hydrogen (PubChem CID 159262477) has the molecular formula C20H29ClFN7O2 and a molecular weight of 453.95 g/mol. Its IUPAC name is (2S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-N-(2-morpholin-4-ylethyl)propanamide;molecular hydrogen.

Molecular Properties

Compound Name(2S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-N-(2-morpholin-4-ylethyl)propanamide;molecular hydrogen
PubChem CID159262477
Molecular FormulaC20H29ClFN7O2
Molecular Weight453.95 g/mol
Exact Mass453.21
IUPAC Name(2S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-N-(2-morpholin-4-ylethyl)propanamide;molecular hydrogen
SMILESC[C@H](Nc1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F)C(=O)NCCN1CCOCC1.[H][H].[H][H].[H][H]
InChIInChI=1S/C20H23ClFN7O2.3H2/c1-12(20(30)23-2-3-29-4-6-31-7-5-29)27-19-16(22)11-26-18(28-19)15-10-25-17-14(15)8-13(21)9-24-17;;;/h8-12H,2-7H2,1H3,(H,23,30)(H,24,25)(H,26,27,28);3*1H/t12-;;;/m0.../s1
InChIKeyKWRMREPEXYXJBD-JNQXMBDASA-N
XLogP2.80
TPSA108.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.95
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-N-(2-morpholin-4-ylethyl)propanamide;molecular hydrogen with MolForge

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Related Compounds

(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
(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)butanamide;molecular hydrogen
CID 159375621
2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[(4-methylmorpholin-3-yl)methyl]pyrimidin-4-amine
CID 126685906
2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[(1S)-1-cyclohexylethyl]-5-fluoropyrimidin-4-amine;molecular hydrogen
CID 161112624
2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]ethanol;ethane;2-methylpropane
CID 144524167
methyl 3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]morpholine-4-carboxylate
CID 67285767
(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)pentanamide
CID 24885067
(2S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)pentanamide
CID 154487779
2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-propan-2-ylpyrimidin-4-yl]amino]-N-methylacetamide;molecular hydrogen
CID 161157588
(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-2,3-dimethyl-N-(2,2,2-trifluoroethyl)butanamide
CID 24886127
3-[5-fluoro-4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid;molecular hydrogen
CID 158117346
oxolan-3-ylmethyl (3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]pyrrolidine-1-carboxylate
CID 67285975

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-N-(2-morpholin-4-ylethyl)propanamide;molecular hydrogen?
The IUPAC name of (2S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-N-(2-morpholin-4-ylethyl)propanamide;molecular hydrogen (CID 159262477) is (2S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-N-(2-morpholin-4-ylethyl)propanamide;molecular hydrogen.
What is the SMILES notation for (2S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-N-(2-morpholin-4-ylethyl)propanamide;molecular hydrogen?
The canonical SMILES for (2S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-N-(2-morpholin-4-ylethyl)propanamide;molecular hydrogen is C[C@H](Nc1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F)C(=O)NCCN1CCOCC1.[H][H].[H][H].[H][H].
What is the InChIKey of (2S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-N-(2-morpholin-4-ylethyl)propanamide;molecular hydrogen?
The InChIKey is KWRMREPEXYXJBD-JNQXMBDASA-N. The full InChI is InChI=1S/C20H23ClFN7O2.3H2/c1-12(20(30)23-2-3-29-4-6-31-7-5-29)27-19-16(22)11-26-18(28-19)15-10-25-17-14(15)8-13(21)9-24-17;;;/h8-12H,2-7H2,1H3,(H,23,30)(H,24,25)(H,26,27,28);3*1H/t12-;;;/m0.../s1.
What are the key properties of (2S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-N-(2-morpholin-4-ylethyl)propanamide;molecular hydrogen?
(2S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-N-(2-morpholin-4-ylethyl)propanamide;molecular hydrogen has a molecular weight of 453.95 g/mol, XLogP of 2.80, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-N-(2-morpholin-4-ylethyl)propanamide;molecular hydrogen is sourced from PubChem (CID 159262477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).