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

C22H22ClFN6O — CID 59422233

IUPAC(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-N-(2-fluoroethyl)-2-methylbutanamide
SMILESCC[C@@](C)(Nc1nc(-c2c[nH]c3ncc(Cl)cc23)nc2ccccc12)C(=O)NCCF
InChIInChI=1S/C22H22ClFN6O/c1-3-22(2,21(31)25-9-8-24)30-20-14-6-4-5-7-17(14)28-19(29-20)16-12-27-18-15(16)10-13(23)11-26-18/h4-7,10-12H,3,8-9H2,1-2H3,(H,25,31)(H,26,27)(H,28,29,30)/t22-/m1/s1
InChIKeyUNUFRFZUALHUIO-JOCHJYFZSA-N
MW440.91 g/mol
LogP4.49
Rot. Bonds7

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

(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-N-(2-fluoroethyl)-2-methylbutanamide (PubChem CID 59422233) has the molecular formula C22H22ClFN6O and a molecular weight of 440.91 g/mol. Its IUPAC name is (2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-N-(2-fluoroethyl)-2-methylbutanamide.

Molecular Properties

Compound Name(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-N-(2-fluoroethyl)-2-methylbutanamide
PubChem CID59422233
Molecular FormulaC22H22ClFN6O
Molecular Weight440.91 g/mol
Exact Mass440.15
IUPAC Name(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-N-(2-fluoroethyl)-2-methylbutanamide
SMILESCC[C@@](C)(Nc1nc(-c2c[nH]c3ncc(Cl)cc23)nc2ccccc12)C(=O)NCCF
InChIInChI=1S/C22H22ClFN6O/c1-3-22(2,21(31)25-9-8-24)30-20-14-6-4-5-7-17(14)28-19(29-20)16-12-27-18-15(16)10-13(23)11-26-18/h4-7,10-12H,3,8-9H2,1-2H3,(H,25,31)(H,26,27)(H,28,29,30)/t22-/m1/s1
InChIKeyUNUFRFZUALHUIO-JOCHJYFZSA-N
XLogP4.49
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.91
LogP ≤ 54.49
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-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-N-(2-fluoroethyl)-2-methylbutanamide?
The IUPAC name of (2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-N-(2-fluoroethyl)-2-methylbutanamide (CID 59422233) is (2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-N-(2-fluoroethyl)-2-methylbutanamide.
What is the SMILES notation for (2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-N-(2-fluoroethyl)-2-methylbutanamide?
The canonical SMILES for (2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-N-(2-fluoroethyl)-2-methylbutanamide is CC[C@@](C)(Nc1nc(-c2c[nH]c3ncc(Cl)cc23)nc2ccccc12)C(=O)NCCF.
What is the InChIKey of (2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-N-(2-fluoroethyl)-2-methylbutanamide?
The InChIKey is UNUFRFZUALHUIO-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H22ClFN6O/c1-3-22(2,21(31)25-9-8-24)30-20-14-6-4-5-7-17(14)28-19(29-20)16-12-27-18-15(16)10-13(23)11-26-18/h4-7,10-12H,3,8-9H2,1-2H3,(H,25,31)(H,26,27)(H,28,29,30)/t22-/m1/s1.
What are the key properties of (2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-N-(2-fluoroethyl)-2-methylbutanamide?
(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-N-(2-fluoroethyl)-2-methylbutanamide has a molecular weight of 440.91 g/mol, XLogP of 4.49, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-N-(2-fluoroethyl)-2-methylbutanamide is sourced from PubChem (CID 59422233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).