(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-N-(2-fluoroethyl)-2-methylbutanamide;molecular hydrogen

C22H24ClFN6O — CID 159430178

IUPAC(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-N-(2-fluoroethyl)-2-methylbutanamide;molecular hydrogen
SMILESCC[C@@](C)(Nc1nc(-c2c[nH]c3ncc(Cl)cc23)nc2ccccc12)C(=O)NCCF.[H][H]
InChIInChI=1S/C22H22ClFN6O.H2/c1-3-22(2,21(31)25-9-8-24)30-20-14-6-4-5-7-17(14)28-19(29-20)16-12-27-18-15(16)10-13(23)11-26-18;/h4-7,10-12H,3,8-9H2,1-2H3,(H,25,31)(H,26,27)(H,28,29,30);1H/t22-;/m1./s1
InChIKeyLQWQAXXONDVGMF-VZYDHVRKSA-N
MW442.93 g/mol
LogP4.74
Rot. Bonds7

About (2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-N-(2-fluoroethyl)-2-methylbutanamide;molecular hydrogen

(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-N-(2-fluoroethyl)-2-methylbutanamide;molecular hydrogen (PubChem CID 159430178) has the molecular formula C22H24ClFN6O and a molecular weight of 442.93 g/mol. Its IUPAC name is (2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-N-(2-fluoroethyl)-2-methylbutanamide;molecular hydrogen.

Molecular Properties

Compound Name(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-N-(2-fluoroethyl)-2-methylbutanamide;molecular hydrogen
PubChem CID159430178
Molecular FormulaC22H24ClFN6O
Molecular Weight442.93 g/mol
Exact Mass442.17
IUPAC Name(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-N-(2-fluoroethyl)-2-methylbutanamide;molecular hydrogen
SMILESCC[C@@](C)(Nc1nc(-c2c[nH]c3ncc(Cl)cc23)nc2ccccc12)C(=O)NCCF.[H][H]
InChIInChI=1S/C22H22ClFN6O.H2/c1-3-22(2,21(31)25-9-8-24)30-20-14-6-4-5-7-17(14)28-19(29-20)16-12-27-18-15(16)10-13(23)11-26-18;/h4-7,10-12H,3,8-9H2,1-2H3,(H,25,31)(H,26,27)(H,28,29,30);1H/t22-;/m1./s1
InChIKeyLQWQAXXONDVGMF-VZYDHVRKSA-N
XLogP4.74
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.93
LogP ≤ 54.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)butanamide;molecular hydrogen
CID 159276027
(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-N-(2,2-difluoroethyl)-2-methylbutanamide;(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-N-(2-fluoroethyl)-2-methylbutanamide;(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)butanamide;N-ethyl-1-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclopropane-1-carboxamide;molecular hydrogen
CID 158305282
2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6,7-dimethoxyquinazolin-4-yl]amino]-N-(2-fluoroethyl)-2-methylpropanamide
CID 59422112
N-(2-fluoroethyl)-2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methylbutanamide
CID 71533382
2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6,7-dimethoxyquinazolin-4-yl]amino]-N-ethyl-2-methylpropanamide;molecular hydrogen
CID 158559639
(2R)-2-[[4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3,5-triazin-2-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)butanamide
CID 59422180
2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;(2R)-2-methyl-2-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)butanamide
CID 158221112
N-(2-fluoroethyl)-3-[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-2,2-dimethylpropanamide;molecular hydrogen
CID 159838445
2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6,7-dimethoxyquinazolin-4-yl]amino]-N-(2,2-difluoroethyl)-2-methylpropanamide
CID 59422282
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
2-[[6,7-dimethoxy-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-2-methyl-N-propylpropanamide;molecular hydrogen
CID 159779516
(3R)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)thieno[3,2-d]pyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid
CID 145401941

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-N-(2-fluoroethyl)-2-methylbutanamide;molecular hydrogen?
The IUPAC name of (2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-N-(2-fluoroethyl)-2-methylbutanamide;molecular hydrogen (CID 159430178) is (2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-N-(2-fluoroethyl)-2-methylbutanamide;molecular hydrogen.
What is the SMILES notation for (2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-N-(2-fluoroethyl)-2-methylbutanamide;molecular hydrogen?
The canonical SMILES for (2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-N-(2-fluoroethyl)-2-methylbutanamide;molecular hydrogen is CC[C@@](C)(Nc1nc(-c2c[nH]c3ncc(Cl)cc23)nc2ccccc12)C(=O)NCCF.[H][H].
What is the InChIKey of (2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-N-(2-fluoroethyl)-2-methylbutanamide;molecular hydrogen?
The InChIKey is LQWQAXXONDVGMF-VZYDHVRKSA-N. The full InChI is InChI=1S/C22H22ClFN6O.H2/c1-3-22(2,21(31)25-9-8-24)30-20-14-6-4-5-7-17(14)28-19(29-20)16-12-27-18-15(16)10-13(23)11-26-18;/h4-7,10-12H,3,8-9H2,1-2H3,(H,25,31)(H,26,27)(H,28,29,30);1H/t22-;/m1./s1.
What are the key properties of (2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-N-(2-fluoroethyl)-2-methylbutanamide;molecular hydrogen?
(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-N-(2-fluoroethyl)-2-methylbutanamide;molecular hydrogen has a molecular weight of 442.93 g/mol, XLogP of 4.74, 7 rotatable bonds, 3 hydrogen bond donors, and 5 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)quinazolin-4-yl]amino]-N-(2-fluoroethyl)-2-methylbutanamide;molecular hydrogen is sourced from PubChem (CID 159430178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).