(2R)-2-[[2-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide

C21H19F3N6O — CID 70826858

IUPAC(2R)-2-[[2-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide
SMILESCc1cnc2[nH]cc(-c3nc(N[C@H](C)C(=O)NCC(F)(F)F)c4ccccc4n3)c2c1
InChIInChI=1S/C21H19F3N6O/c1-11-7-14-15(9-26-17(14)25-8-11)19-29-16-6-4-3-5-13(16)18(30-19)28-12(2)20(31)27-10-21(22,23)24/h3-9,12H,10H2,1-2H3,(H,25,26)(H,27,31)(H,28,29,30)/t12-/m1/s1
InChIKeyNUNPDCBYWYFYJV-GFCCVEGCSA-N
MW428.42 g/mol
LogP3.96
Rot. Bonds5

About (2R)-2-[[2-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide

(2R)-2-[[2-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide (PubChem CID 70826858) has the molecular formula C21H19F3N6O and a molecular weight of 428.42 g/mol. Its IUPAC name is (2R)-2-[[2-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide.

Molecular Properties

Compound Name(2R)-2-[[2-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide
PubChem CID70826858
Molecular FormulaC21H19F3N6O
Molecular Weight428.42 g/mol
Exact Mass428.16
IUPAC Name(2R)-2-[[2-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide
SMILESCc1cnc2[nH]cc(-c3nc(N[C@H](C)C(=O)NCC(F)(F)F)c4ccccc4n3)c2c1
InChIInChI=1S/C21H19F3N6O/c1-11-7-14-15(9-26-17(14)25-8-11)19-29-16-6-4-3-5-13(16)18(30-19)28-12(2)20(31)27-10-21(22,23)24/h3-9,12H,10H2,1-2H3,(H,25,26)(H,27,31)(H,28,29,30)/t12-/m1/s1
InChIKeyNUNPDCBYWYFYJV-GFCCVEGCSA-N
XLogP3.96
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 ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide?
The IUPAC name of (2R)-2-[[2-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide (CID 70826858) is (2R)-2-[[2-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide.
What is the SMILES notation for (2R)-2-[[2-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide?
The canonical SMILES for (2R)-2-[[2-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide is Cc1cnc2[nH]cc(-c3nc(N[C@H](C)C(=O)NCC(F)(F)F)c4ccccc4n3)c2c1.
What is the InChIKey of (2R)-2-[[2-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide?
The InChIKey is NUNPDCBYWYFYJV-GFCCVEGCSA-N. The full InChI is InChI=1S/C21H19F3N6O/c1-11-7-14-15(9-26-17(14)25-8-11)19-29-16-6-4-3-5-13(16)18(30-19)28-12(2)20(31)27-10-21(22,23)24/h3-9,12H,10H2,1-2H3,(H,25,26)(H,27,31)(H,28,29,30)/t12-/m1/s1.
What are the key properties of (2R)-2-[[2-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide?
(2R)-2-[[2-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide has a molecular weight of 428.42 g/mol, XLogP of 3.96, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide is sourced from PubChem (CID 70826858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).