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

C20H17F3N6O — CID 58897013

IUPAC(2S)-2-[[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)quinazolin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide
SMILESC[C@H](Nc1nc(-c2ccnc3[nH]ccc23)nc2ccccc12)C(=O)NCC(F)(F)F
InChIInChI=1S/C20H17F3N6O/c1-11(19(30)26-10-20(21,22)23)27-18-14-4-2-3-5-15(14)28-17(29-18)13-7-9-25-16-12(13)6-8-24-16/h2-9,11H,10H2,1H3,(H,24,25)(H,26,30)(H,27,28,29)/t11-/m0/s1
InChIKeyPKHLHTUJKJYGRL-NSHDSACASA-N
MW414.39 g/mol
LogP3.65
Rot. Bonds5

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

(2S)-2-[[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)quinazolin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide (PubChem CID 58897013) has the molecular formula C20H17F3N6O and a molecular weight of 414.39 g/mol. Its IUPAC name is (2S)-2-[[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)quinazolin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)quinazolin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide
PubChem CID58897013
Molecular FormulaC20H17F3N6O
Molecular Weight414.39 g/mol
Exact Mass414.14
IUPAC Name(2S)-2-[[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)quinazolin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide
SMILESC[C@H](Nc1nc(-c2ccnc3[nH]ccc23)nc2ccccc12)C(=O)NCC(F)(F)F
InChIInChI=1S/C20H17F3N6O/c1-11(19(30)26-10-20(21,22)23)27-18-14-4-2-3-5-15(14)28-17(29-18)13-7-9-25-16-12(13)6-8-24-16/h2-9,11H,10H2,1H3,(H,24,25)(H,26,30)(H,27,28,29)/t11-/m0/s1
InChIKeyPKHLHTUJKJYGRL-NSHDSACASA-N
XLogP3.65
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.39
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)quinazolin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide?
The IUPAC name of (2S)-2-[[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)quinazolin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide (CID 58897013) is (2S)-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 (2S)-2-[[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)quinazolin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide?
The canonical SMILES for (2S)-2-[[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)quinazolin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide is C[C@H](Nc1nc(-c2ccnc3[nH]ccc23)nc2ccccc12)C(=O)NCC(F)(F)F.
What is the InChIKey of (2S)-2-[[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)quinazolin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide?
The InChIKey is PKHLHTUJKJYGRL-NSHDSACASA-N. The full InChI is InChI=1S/C20H17F3N6O/c1-11(19(30)26-10-20(21,22)23)27-18-14-4-2-3-5-15(14)28-17(29-18)13-7-9-25-16-12(13)6-8-24-16/h2-9,11H,10H2,1H3,(H,24,25)(H,26,30)(H,27,28,29)/t11-/m0/s1.
What are the key properties of (2S)-2-[[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)quinazolin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide?
(2S)-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 414.39 g/mol, XLogP of 3.65, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-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 58897013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).