N-(2-fluoroethyl)-2-[[7-hydroxy-6-methoxy-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-2-methylpropanamide

C22H23FN6O3 — CID 137017470

IUPACN-(2-fluoroethyl)-2-[[7-hydroxy-6-methoxy-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-2-methylpropanamide
SMILESCOc1cc2c(NC(C)(C)C(=O)NCCF)nc(-c3c[nH]c4ncccc34)nc2cc1O
InChIInChI=1S/C22H23FN6O3/c1-22(2,21(31)25-8-6-23)29-20-13-9-17(32-3)16(30)10-15(13)27-19(28-20)14-11-26-18-12(14)5-4-7-24-18/h4-5,7,9-11,30H,6,8H2,1-3H3,(H,24,26)(H,25,31)(H,27,28,29)
InChIKeyLRQSZTKYDFNCEZ-UHFFFAOYSA-N
MW438.46 g/mol
LogP3.16
Rot. Bonds7

About N-(2-fluoroethyl)-2-[[7-hydroxy-6-methoxy-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-2-methylpropanamide

N-(2-fluoroethyl)-2-[[7-hydroxy-6-methoxy-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-2-methylpropanamide (PubChem CID 137017470) has the molecular formula C22H23FN6O3 and a molecular weight of 438.46 g/mol. Its IUPAC name is N-(2-fluoroethyl)-2-[[7-hydroxy-6-methoxy-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-2-methylpropanamide.

Molecular Properties

Compound NameN-(2-fluoroethyl)-2-[[7-hydroxy-6-methoxy-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-2-methylpropanamide
PubChem CID137017470
Molecular FormulaC22H23FN6O3
Molecular Weight438.46 g/mol
Exact Mass438.18
IUPAC NameN-(2-fluoroethyl)-2-[[7-hydroxy-6-methoxy-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-2-methylpropanamide
SMILESCOc1cc2c(NC(C)(C)C(=O)NCCF)nc(-c3c[nH]c4ncccc34)nc2cc1O
InChIInChI=1S/C22H23FN6O3/c1-22(2,21(31)25-8-6-23)29-20-13-9-17(32-3)16(30)10-15(13)27-19(28-20)14-11-26-18-12(14)5-4-7-24-18/h4-5,7,9-11,30H,6,8H2,1-3H3,(H,24,26)(H,25,31)(H,27,28,29)
InChIKeyLRQSZTKYDFNCEZ-UHFFFAOYSA-N
XLogP3.16
TPSA125.05 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.46
LogP ≤ 53.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(2-fluoroethyl)-2-[[7-hydroxy-6-methoxy-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-2-methylpropanamide?
The IUPAC name of N-(2-fluoroethyl)-2-[[7-hydroxy-6-methoxy-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-2-methylpropanamide (CID 137017470) is N-(2-fluoroethyl)-2-[[7-hydroxy-6-methoxy-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-2-methylpropanamide.
What is the SMILES notation for N-(2-fluoroethyl)-2-[[7-hydroxy-6-methoxy-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-2-methylpropanamide?
The canonical SMILES for N-(2-fluoroethyl)-2-[[7-hydroxy-6-methoxy-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-2-methylpropanamide is COc1cc2c(NC(C)(C)C(=O)NCCF)nc(-c3c[nH]c4ncccc34)nc2cc1O.
What is the InChIKey of N-(2-fluoroethyl)-2-[[7-hydroxy-6-methoxy-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-2-methylpropanamide?
The InChIKey is LRQSZTKYDFNCEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN6O3/c1-22(2,21(31)25-8-6-23)29-20-13-9-17(32-3)16(30)10-15(13)27-19(28-20)14-11-26-18-12(14)5-4-7-24-18/h4-5,7,9-11,30H,6,8H2,1-3H3,(H,24,26)(H,25,31)(H,27,28,29).
What are the key properties of N-(2-fluoroethyl)-2-[[7-hydroxy-6-methoxy-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-2-methylpropanamide?
N-(2-fluoroethyl)-2-[[7-hydroxy-6-methoxy-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-2-methylpropanamide has a molecular weight of 438.46 g/mol, XLogP of 3.16, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluoroethyl)-2-[[7-hydroxy-6-methoxy-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-2-methylpropanamide is sourced from PubChem (CID 137017470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).