2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-N-(2-fluoroethyl)-2-methylpropanamide

C21H20ClFN6O — CID 59422130

IUPAC2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-N-(2-fluoroethyl)-2-methylpropanamide
SMILESCC(C)(Nc1nc(-c2c[nH]c3ncc(Cl)cc23)nc2ccccc12)C(=O)NCCF
InChIInChI=1S/C21H20ClFN6O/c1-21(2,20(30)24-8-7-23)29-19-13-5-3-4-6-16(13)27-18(28-19)15-11-26-17-14(15)9-12(22)10-25-17/h3-6,9-11H,7-8H2,1-2H3,(H,24,30)(H,25,26)(H,27,28,29)
InChIKeyJECNRVDRDYPTMN-UHFFFAOYSA-N
MW426.88 g/mol
LogP4.10
Rot. Bonds6

About 2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-N-(2-fluoroethyl)-2-methylpropanamide

2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-N-(2-fluoroethyl)-2-methylpropanamide (PubChem CID 59422130) has the molecular formula C21H20ClFN6O and a molecular weight of 426.88 g/mol. Its IUPAC name is 2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-N-(2-fluoroethyl)-2-methylpropanamide.

Molecular Properties

Compound Name2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-N-(2-fluoroethyl)-2-methylpropanamide
PubChem CID59422130
Molecular FormulaC21H20ClFN6O
Molecular Weight426.88 g/mol
Exact Mass426.14
IUPAC Name2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-N-(2-fluoroethyl)-2-methylpropanamide
SMILESCC(C)(Nc1nc(-c2c[nH]c3ncc(Cl)cc23)nc2ccccc12)C(=O)NCCF
InChIInChI=1S/C21H20ClFN6O/c1-21(2,20(30)24-8-7-23)29-19-13-5-3-4-6-16(13)27-18(28-19)15-11-26-17-14(15)9-12(22)10-25-17/h3-6,9-11H,7-8H2,1-2H3,(H,24,30)(H,25,26)(H,27,28,29)
InChIKeyJECNRVDRDYPTMN-UHFFFAOYSA-N
XLogP4.10
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.88
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-N-(2-fluoroethyl)-2-methylpropanamide?
The IUPAC name of 2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-N-(2-fluoroethyl)-2-methylpropanamide (CID 59422130) is 2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-N-(2-fluoroethyl)-2-methylpropanamide.
What is the SMILES notation for 2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-N-(2-fluoroethyl)-2-methylpropanamide?
The canonical SMILES for 2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-N-(2-fluoroethyl)-2-methylpropanamide is CC(C)(Nc1nc(-c2c[nH]c3ncc(Cl)cc23)nc2ccccc12)C(=O)NCCF.
What is the InChIKey of 2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-N-(2-fluoroethyl)-2-methylpropanamide?
The InChIKey is JECNRVDRDYPTMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClFN6O/c1-21(2,20(30)24-8-7-23)29-19-13-5-3-4-6-16(13)27-18(28-19)15-11-26-17-14(15)9-12(22)10-25-17/h3-6,9-11H,7-8H2,1-2H3,(H,24,30)(H,25,26)(H,27,28,29).
What are the key properties of 2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-N-(2-fluoroethyl)-2-methylpropanamide?
2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-N-(2-fluoroethyl)-2-methylpropanamide has a molecular weight of 426.88 g/mol, XLogP of 4.10, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-N-(2-fluoroethyl)-2-methylpropanamide is sourced from PubChem (CID 59422130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).