2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6,7-dimethoxyquinazolin-4-yl]amino]-N-(2-fluoroethyl)-2-methylpropanamide

C23H24ClFN6O3 — CID 59422112

IUPAC2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6,7-dimethoxyquinazolin-4-yl]amino]-N-(2-fluoroethyl)-2-methylpropanamide
SMILESCOc1cc2nc(-c3c[nH]c4ncc(Cl)cc34)nc(NC(C)(C)C(=O)NCCF)c2cc1OC
InChIInChI=1S/C23H24ClFN6O3/c1-23(2,22(32)26-6-5-25)31-21-14-8-17(33-3)18(34-4)9-16(14)29-20(30-21)15-11-28-19-13(15)7-12(24)10-27-19/h7-11H,5-6H2,1-4H3,(H,26,32)(H,27,28)(H,29,30,31)
InChIKeyXILGLKXWWRPTFJ-UHFFFAOYSA-N
MW486.94 g/mol
LogP4.12
Rot. Bonds8

About 2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6,7-dimethoxyquinazolin-4-yl]amino]-N-(2-fluoroethyl)-2-methylpropanamide

2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6,7-dimethoxyquinazolin-4-yl]amino]-N-(2-fluoroethyl)-2-methylpropanamide (PubChem CID 59422112) has the molecular formula C23H24ClFN6O3 and a molecular weight of 486.94 g/mol. Its IUPAC name is 2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6,7-dimethoxyquinazolin-4-yl]amino]-N-(2-fluoroethyl)-2-methylpropanamide.

Molecular Properties

Compound Name2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6,7-dimethoxyquinazolin-4-yl]amino]-N-(2-fluoroethyl)-2-methylpropanamide
PubChem CID59422112
Molecular FormulaC23H24ClFN6O3
Molecular Weight486.94 g/mol
Exact Mass486.16
IUPAC Name2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6,7-dimethoxyquinazolin-4-yl]amino]-N-(2-fluoroethyl)-2-methylpropanamide
SMILESCOc1cc2nc(-c3c[nH]c4ncc(Cl)cc34)nc(NC(C)(C)C(=O)NCCF)c2cc1OC
InChIInChI=1S/C23H24ClFN6O3/c1-23(2,22(32)26-6-5-25)31-21-14-8-17(33-3)18(34-4)9-16(14)29-20(30-21)15-11-28-19-13(15)7-12(24)10-27-19/h7-11H,5-6H2,1-4H3,(H,26,32)(H,27,28)(H,29,30,31)
InChIKeyXILGLKXWWRPTFJ-UHFFFAOYSA-N
XLogP4.12
TPSA114.05 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.94
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6,7-dimethoxyquinazolin-4-yl]amino]-N-(2-fluoroethyl)-2-methylpropanamide?
The IUPAC name of 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) is 2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6,7-dimethoxyquinazolin-4-yl]amino]-N-(2-fluoroethyl)-2-methylpropanamide.
What is the SMILES notation for 2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6,7-dimethoxyquinazolin-4-yl]amino]-N-(2-fluoroethyl)-2-methylpropanamide?
The canonical SMILES for 2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6,7-dimethoxyquinazolin-4-yl]amino]-N-(2-fluoroethyl)-2-methylpropanamide is COc1cc2nc(-c3c[nH]c4ncc(Cl)cc34)nc(NC(C)(C)C(=O)NCCF)c2cc1OC.
What is the InChIKey of 2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6,7-dimethoxyquinazolin-4-yl]amino]-N-(2-fluoroethyl)-2-methylpropanamide?
The InChIKey is XILGLKXWWRPTFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClFN6O3/c1-23(2,22(32)26-6-5-25)31-21-14-8-17(33-3)18(34-4)9-16(14)29-20(30-21)15-11-28-19-13(15)7-12(24)10-27-19/h7-11H,5-6H2,1-4H3,(H,26,32)(H,27,28)(H,29,30,31).
What are the key properties of 2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6,7-dimethoxyquinazolin-4-yl]amino]-N-(2-fluoroethyl)-2-methylpropanamide?
2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6,7-dimethoxyquinazolin-4-yl]amino]-N-(2-fluoroethyl)-2-methylpropanamide has a molecular weight of 486.94 g/mol, XLogP of 4.12, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6,7-dimethoxyquinazolin-4-yl]amino]-N-(2-fluoroethyl)-2-methylpropanamide is sourced from PubChem (CID 59422112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).