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

C23H25FN6O3 — CID 59422264

IUPAC2-[[6,7-dimethoxy-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-N-(2-fluoroethyl)-2-methylpropanamide
SMILESCOc1cc2nc(-c3c[nH]c4ncccc34)nc(NC(C)(C)C(=O)NCCF)c2cc1OC
InChIInChI=1S/C23H25FN6O3/c1-23(2,22(31)26-9-7-24)30-21-14-10-17(32-3)18(33-4)11-16(14)28-20(29-21)15-12-27-19-13(15)6-5-8-25-19/h5-6,8,10-12H,7,9H2,1-4H3,(H,25,27)(H,26,31)(H,28,29,30)
InChIKeyFUXWDXGYIDZMET-UHFFFAOYSA-N
MW452.49 g/mol
LogP3.47
Rot. Bonds8

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

2-[[6,7-dimethoxy-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-N-(2-fluoroethyl)-2-methylpropanamide (PubChem CID 59422264) has the molecular formula C23H25FN6O3 and a molecular weight of 452.49 g/mol. Its IUPAC name is 2-[[6,7-dimethoxy-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-N-(2-fluoroethyl)-2-methylpropanamide.

Molecular Properties

Compound Name2-[[6,7-dimethoxy-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-N-(2-fluoroethyl)-2-methylpropanamide
PubChem CID59422264
Molecular FormulaC23H25FN6O3
Molecular Weight452.49 g/mol
Exact Mass452.20
IUPAC Name2-[[6,7-dimethoxy-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-N-(2-fluoroethyl)-2-methylpropanamide
SMILESCOc1cc2nc(-c3c[nH]c4ncccc34)nc(NC(C)(C)C(=O)NCCF)c2cc1OC
InChIInChI=1S/C23H25FN6O3/c1-23(2,22(31)26-9-7-24)30-21-14-10-17(32-3)18(33-4)11-16(14)28-20(29-21)15-12-27-19-13(15)6-5-8-25-19/h5-6,8,10-12H,7,9H2,1-4H3,(H,25,27)(H,26,31)(H,28,29,30)
InChIKeyFUXWDXGYIDZMET-UHFFFAOYSA-N
XLogP3.47
TPSA114.05 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.49
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[6,7-dimethoxy-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-N-(2-fluoroethyl)-2-methylpropanamide?
The IUPAC name of 2-[[6,7-dimethoxy-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-N-(2-fluoroethyl)-2-methylpropanamide (CID 59422264) is 2-[[6,7-dimethoxy-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-N-(2-fluoroethyl)-2-methylpropanamide.
What is the SMILES notation for 2-[[6,7-dimethoxy-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-N-(2-fluoroethyl)-2-methylpropanamide?
The canonical SMILES for 2-[[6,7-dimethoxy-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-N-(2-fluoroethyl)-2-methylpropanamide is COc1cc2nc(-c3c[nH]c4ncccc34)nc(NC(C)(C)C(=O)NCCF)c2cc1OC.
What is the InChIKey of 2-[[6,7-dimethoxy-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-N-(2-fluoroethyl)-2-methylpropanamide?
The InChIKey is FUXWDXGYIDZMET-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN6O3/c1-23(2,22(31)26-9-7-24)30-21-14-10-17(32-3)18(33-4)11-16(14)28-20(29-21)15-12-27-19-13(15)6-5-8-25-19/h5-6,8,10-12H,7,9H2,1-4H3,(H,25,27)(H,26,31)(H,28,29,30).
What are the key properties of 2-[[6,7-dimethoxy-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-N-(2-fluoroethyl)-2-methylpropanamide?
2-[[6,7-dimethoxy-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-N-(2-fluoroethyl)-2-methylpropanamide has a molecular weight of 452.49 g/mol, XLogP of 3.47, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6,7-dimethoxy-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-N-(2-fluoroethyl)-2-methylpropanamide is sourced from PubChem (CID 59422264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).