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

C23H23F3N6O3 — CID 59422270

IUPAC2-[[6,7-dimethoxy-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide
SMILESCOc1cc2nc(-c3c[nH]c4ncccc34)nc(NC(C)(C)C(=O)NCC(F)(F)F)c2cc1OC
InChIInChI=1S/C23H23F3N6O3/c1-22(2,21(33)29-11-23(24,25)26)32-20-13-8-16(34-3)17(35-4)9-15(13)30-19(31-20)14-10-28-18-12(14)6-5-7-27-18/h5-10H,11H2,1-4H3,(H,27,28)(H,29,33)(H,30,31,32)
InChIKeyMLQAGBPKRHPWMJ-UHFFFAOYSA-N
MW488.47 g/mol
LogP4.06
Rot. Bonds7

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

2-[[6,7-dimethoxy-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide (PubChem CID 59422270) has the molecular formula C23H23F3N6O3 and a molecular weight of 488.47 g/mol. Its IUPAC name is 2-[[6,7-dimethoxy-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide.

Molecular Properties

Compound Name2-[[6,7-dimethoxy-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide
PubChem CID59422270
Molecular FormulaC23H23F3N6O3
Molecular Weight488.47 g/mol
Exact Mass488.18
IUPAC Name2-[[6,7-dimethoxy-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide
SMILESCOc1cc2nc(-c3c[nH]c4ncccc34)nc(NC(C)(C)C(=O)NCC(F)(F)F)c2cc1OC
InChIInChI=1S/C23H23F3N6O3/c1-22(2,21(33)29-11-23(24,25)26)32-20-13-8-16(34-3)17(35-4)9-15(13)30-19(31-20)14-10-28-18-12(14)6-5-7-27-18/h5-10H,11H2,1-4H3,(H,27,28)(H,29,33)(H,30,31,32)
InChIKeyMLQAGBPKRHPWMJ-UHFFFAOYSA-N
XLogP4.06
TPSA114.05 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.47
LogP ≤ 54.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[[6,7-dimethoxy-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide with MolForge

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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]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide?
The IUPAC name of 2-[[6,7-dimethoxy-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide (CID 59422270) is 2-[[6,7-dimethoxy-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide.
What is the SMILES notation for 2-[[6,7-dimethoxy-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide?
The canonical SMILES for 2-[[6,7-dimethoxy-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide is COc1cc2nc(-c3c[nH]c4ncccc34)nc(NC(C)(C)C(=O)NCC(F)(F)F)c2cc1OC.
What is the InChIKey of 2-[[6,7-dimethoxy-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide?
The InChIKey is MLQAGBPKRHPWMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N6O3/c1-22(2,21(33)29-11-23(24,25)26)32-20-13-8-16(34-3)17(35-4)9-15(13)30-19(31-20)14-10-28-18-12(14)6-5-7-27-18/h5-10H,11H2,1-4H3,(H,27,28)(H,29,33)(H,30,31,32).
What are the key properties of 2-[[6,7-dimethoxy-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide?
2-[[6,7-dimethoxy-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide has a molecular weight of 488.47 g/mol, XLogP of 4.06, 7 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]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide is sourced from PubChem (CID 59422270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).