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

C21H19F3N6O — CID 58896892

IUPAC2-methyl-2-[[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)quinazolin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide
SMILESCC(C)(Nc1nc(-c2ccnc3[nH]ccc23)nc2ccccc12)C(=O)NCC(F)(F)F
InChIInChI=1S/C21H19F3N6O/c1-20(2,19(31)27-11-21(22,23)24)30-18-14-5-3-4-6-15(14)28-17(29-18)13-8-10-26-16-12(13)7-9-25-16/h3-10H,11H2,1-2H3,(H,25,26)(H,27,31)(H,28,29,30)
InChIKeyCCJQTVFOYUHMOO-UHFFFAOYSA-N
MW428.42 g/mol
LogP4.04
Rot. Bonds5

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

2-methyl-2-[[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)quinazolin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide (PubChem CID 58896892) has the molecular formula C21H19F3N6O and a molecular weight of 428.42 g/mol. Its IUPAC name is 2-methyl-2-[[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)quinazolin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide.

Molecular Properties

Compound Name2-methyl-2-[[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)quinazolin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide
PubChem CID58896892
Molecular FormulaC21H19F3N6O
Molecular Weight428.42 g/mol
Exact Mass428.16
IUPAC Name2-methyl-2-[[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)quinazolin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide
SMILESCC(C)(Nc1nc(-c2ccnc3[nH]ccc23)nc2ccccc12)C(=O)NCC(F)(F)F
InChIInChI=1S/C21H19F3N6O/c1-20(2,19(31)27-11-21(22,23)24)30-18-14-5-3-4-6-15(14)28-17(29-18)13-8-10-26-16-12(13)7-9-25-16/h3-10H,11H2,1-2H3,(H,25,26)(H,27,31)(H,28,29,30)
InChIKeyCCJQTVFOYUHMOO-UHFFFAOYSA-N
XLogP4.04
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.42
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)quinazolin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide?
The IUPAC name of 2-methyl-2-[[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)quinazolin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide (CID 58896892) is 2-methyl-2-[[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)quinazolin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide.
What is the SMILES notation for 2-methyl-2-[[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)quinazolin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide?
The canonical SMILES for 2-methyl-2-[[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)quinazolin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide is CC(C)(Nc1nc(-c2ccnc3[nH]ccc23)nc2ccccc12)C(=O)NCC(F)(F)F.
What is the InChIKey of 2-methyl-2-[[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)quinazolin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide?
The InChIKey is CCJQTVFOYUHMOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N6O/c1-20(2,19(31)27-11-21(22,23)24)30-18-14-5-3-4-6-15(14)28-17(29-18)13-8-10-26-16-12(13)7-9-25-16/h3-10H,11H2,1-2H3,(H,25,26)(H,27,31)(H,28,29,30).
What are the key properties of 2-methyl-2-[[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)quinazolin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide?
2-methyl-2-[[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)quinazolin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide has a molecular weight of 428.42 g/mol, XLogP of 4.04, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)quinazolin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide is sourced from PubChem (CID 58896892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).