2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-propan-2-ylpyrimidin-4-yl]amino]-N-methylacetamide;molecular hydrogen

C17H25ClN6O — CID 161157588

IUPAC2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-propan-2-ylpyrimidin-4-yl]amino]-N-methylacetamide;molecular hydrogen
SMILESCNC(=O)CNc1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1C(C)C.[H][H].[H][H].[H][H]
InChIInChI=1S/C17H19ClN6O.3H2/c1-9(2)12-6-22-17(24-16(12)23-8-14(25)19-3)13-7-21-15-11(13)4-10(18)5-20-15;;;/h4-7,9H,8H2,1-3H3,(H,19,25)(H,20,21)(H,22,23,24);3*1H
InChIKeyUPMPKWAFEZXMLD-UHFFFAOYSA-N
MW364.88 g/mol
LogP3.69
Rot. Bonds5

About 2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-propan-2-ylpyrimidin-4-yl]amino]-N-methylacetamide;molecular hydrogen

2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-propan-2-ylpyrimidin-4-yl]amino]-N-methylacetamide;molecular hydrogen (PubChem CID 161157588) has the molecular formula C17H25ClN6O and a molecular weight of 364.88 g/mol. Its IUPAC name is 2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-propan-2-ylpyrimidin-4-yl]amino]-N-methylacetamide;molecular hydrogen.

Molecular Properties

Compound Name2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-propan-2-ylpyrimidin-4-yl]amino]-N-methylacetamide;molecular hydrogen
PubChem CID161157588
Molecular FormulaC17H25ClN6O
Molecular Weight364.88 g/mol
Exact Mass364.18
IUPAC Name2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-propan-2-ylpyrimidin-4-yl]amino]-N-methylacetamide;molecular hydrogen
SMILESCNC(=O)CNc1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1C(C)C.[H][H].[H][H].[H][H]
InChIInChI=1S/C17H19ClN6O.3H2/c1-9(2)12-6-22-17(24-16(12)23-8-14(25)19-3)13-7-21-15-11(13)4-10(18)5-20-15;;;/h4-7,9H,8H2,1-3H3,(H,19,25)(H,20,21)(H,22,23,24);3*1H
InChIKeyUPMPKWAFEZXMLD-UHFFFAOYSA-N
XLogP3.69
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.88
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]ethanol;ethane;2-methylpropane
CID 144524167
(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
1-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-5,5,5-trifluoropentan-2-one
CID 149374934
2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N,2-dimethylpropanamide
CID 118000512
(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
(2S)-2-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]-N-propan-2-ylpiperidine-1-carboxamide
CID 90161910
(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
(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,3R)-3-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]-N,2-dimethylbutanamide
CID 146523278
2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methyl-N-propan-2-ylpropanamide
CID 59422105
2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-(piperidin-4-ylmethyl)pyrimidin-4-amine;molecular hydrogen
CID 159172860
2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-methylpyrimidin-4-yl]amino]-2-methyl-N-(3,3,3-trifluoropropyl)propanamide
CID 67478632

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-propan-2-ylpyrimidin-4-yl]amino]-N-methylacetamide;molecular hydrogen?
The IUPAC name of 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) is 2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-propan-2-ylpyrimidin-4-yl]amino]-N-methylacetamide;molecular hydrogen.
What is the SMILES notation for 2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-propan-2-ylpyrimidin-4-yl]amino]-N-methylacetamide;molecular hydrogen?
The canonical SMILES for 2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-propan-2-ylpyrimidin-4-yl]amino]-N-methylacetamide;molecular hydrogen is CNC(=O)CNc1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1C(C)C.[H][H].[H][H].[H][H].
What is the InChIKey of 2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-propan-2-ylpyrimidin-4-yl]amino]-N-methylacetamide;molecular hydrogen?
The InChIKey is UPMPKWAFEZXMLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN6O.3H2/c1-9(2)12-6-22-17(24-16(12)23-8-14(25)19-3)13-7-21-15-11(13)4-10(18)5-20-15;;;/h4-7,9H,8H2,1-3H3,(H,19,25)(H,20,21)(H,22,23,24);3*1H.
What are the key properties of 2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-propan-2-ylpyrimidin-4-yl]amino]-N-methylacetamide;molecular hydrogen?
2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-propan-2-ylpyrimidin-4-yl]amino]-N-methylacetamide;molecular hydrogen has a molecular weight of 364.88 g/mol, XLogP of 3.69, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-propan-2-ylpyrimidin-4-yl]amino]-N-methylacetamide;molecular hydrogen is sourced from PubChem (CID 161157588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).