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

C21H18ClF3N6OS — CID 59422226

IUPAC(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-3-methylsulfanyl-N-(2,2,2-trifluoroethyl)propanamide
SMILESCSC[C@H](Nc1nc(-c2c[nH]c3ncc(Cl)cc23)nc2ccccc12)C(=O)NCC(F)(F)F
InChIInChI=1S/C21H18ClF3N6OS/c1-33-9-16(20(32)28-10-21(23,24)25)30-18-12-4-2-3-5-15(12)29-19(31-18)14-8-27-17-13(14)6-11(22)7-26-17/h2-8,16H,9-10H2,1H3,(H,26,27)(H,28,32)(H,29,30,31)/t16-/m0/s1
InChIKeyLBJPAOQCBWHTSU-INIZCTEOSA-N
MW494.93 g/mol
LogP4.65
Rot. Bonds7

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

(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-3-methylsulfanyl-N-(2,2,2-trifluoroethyl)propanamide (PubChem CID 59422226) has the molecular formula C21H18ClF3N6OS and a molecular weight of 494.93 g/mol. Its IUPAC name is (2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-3-methylsulfanyl-N-(2,2,2-trifluoroethyl)propanamide.

Molecular Properties

Compound Name(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-3-methylsulfanyl-N-(2,2,2-trifluoroethyl)propanamide
PubChem CID59422226
Molecular FormulaC21H18ClF3N6OS
Molecular Weight494.93 g/mol
Exact Mass494.09
IUPAC Name(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-3-methylsulfanyl-N-(2,2,2-trifluoroethyl)propanamide
SMILESCSC[C@H](Nc1nc(-c2c[nH]c3ncc(Cl)cc23)nc2ccccc12)C(=O)NCC(F)(F)F
InChIInChI=1S/C21H18ClF3N6OS/c1-33-9-16(20(32)28-10-21(23,24)25)30-18-12-4-2-3-5-15(12)29-19(31-18)14-8-27-17-13(14)6-11(22)7-26-17/h2-8,16H,9-10H2,1H3,(H,26,27)(H,28,32)(H,29,30,31)/t16-/m0/s1
InChIKeyLBJPAOQCBWHTSU-INIZCTEOSA-N
XLogP4.65
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.93
LogP ≤ 54.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-3-methylsulfanyl-N-(2,2,2-trifluoroethyl)propanamide with MolForge

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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]-3-methylsulfanyl-N-(2,2,2-trifluoroethyl)propanamide?
The IUPAC name of (2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-3-methylsulfanyl-N-(2,2,2-trifluoroethyl)propanamide (CID 59422226) is (2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-3-methylsulfanyl-N-(2,2,2-trifluoroethyl)propanamide.
What is the SMILES notation for (2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-3-methylsulfanyl-N-(2,2,2-trifluoroethyl)propanamide?
The canonical SMILES for (2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-3-methylsulfanyl-N-(2,2,2-trifluoroethyl)propanamide is CSC[C@H](Nc1nc(-c2c[nH]c3ncc(Cl)cc23)nc2ccccc12)C(=O)NCC(F)(F)F.
What is the InChIKey of (2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-3-methylsulfanyl-N-(2,2,2-trifluoroethyl)propanamide?
The InChIKey is LBJPAOQCBWHTSU-INIZCTEOSA-N. The full InChI is InChI=1S/C21H18ClF3N6OS/c1-33-9-16(20(32)28-10-21(23,24)25)30-18-12-4-2-3-5-15(12)29-19(31-18)14-8-27-17-13(14)6-11(22)7-26-17/h2-8,16H,9-10H2,1H3,(H,26,27)(H,28,32)(H,29,30,31)/t16-/m0/s1.
What are the key properties of (2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-3-methylsulfanyl-N-(2,2,2-trifluoroethyl)propanamide?
(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-3-methylsulfanyl-N-(2,2,2-trifluoroethyl)propanamide has a molecular weight of 494.93 g/mol, XLogP of 4.65, 7 rotatable bonds, 3 hydrogen bond donors, and 6 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]-3-methylsulfanyl-N-(2,2,2-trifluoroethyl)propanamide is sourced from PubChem (CID 59422226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).