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

C22H21ClF2N6O — CID 59422397

IUPAC(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-N-(2,2-difluoroethyl)-2-methylbutanamide
SMILESCC[C@@](C)(Nc1nc(-c2c[nH]c3ncc(Cl)cc23)nc2ccccc12)C(=O)NCC(F)F
InChIInChI=1S/C22H21ClF2N6O/c1-3-22(2,21(32)28-11-17(24)25)31-20-13-6-4-5-7-16(13)29-19(30-20)15-10-27-18-14(15)8-12(23)9-26-18/h4-10,17H,3,11H2,1-2H3,(H,26,27)(H,28,32)(H,29,30,31)/t22-/m1/s1
InChIKeyYBSYFABFMISHNQ-JOCHJYFZSA-N
MW458.90 g/mol
LogP4.79
Rot. Bonds7

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

(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-N-(2,2-difluoroethyl)-2-methylbutanamide (PubChem CID 59422397) has the molecular formula C22H21ClF2N6O and a molecular weight of 458.90 g/mol. Its IUPAC name is (2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-N-(2,2-difluoroethyl)-2-methylbutanamide.

Molecular Properties

Compound Name(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-N-(2,2-difluoroethyl)-2-methylbutanamide
PubChem CID59422397
Molecular FormulaC22H21ClF2N6O
Molecular Weight458.90 g/mol
Exact Mass458.14
IUPAC Name(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-N-(2,2-difluoroethyl)-2-methylbutanamide
SMILESCC[C@@](C)(Nc1nc(-c2c[nH]c3ncc(Cl)cc23)nc2ccccc12)C(=O)NCC(F)F
InChIInChI=1S/C22H21ClF2N6O/c1-3-22(2,21(32)28-11-17(24)25)31-20-13-6-4-5-7-16(13)29-19(30-20)15-10-27-18-14(15)8-12(23)9-26-18/h4-10,17H,3,11H2,1-2H3,(H,26,27)(H,28,32)(H,29,30,31)/t22-/m1/s1
InChIKeyYBSYFABFMISHNQ-JOCHJYFZSA-N
XLogP4.79
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.90
LogP ≤ 54.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-N-(2,2-difluoroethyl)-2-methylbutanamide 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]-N-(2,2-difluoroethyl)-2-methylbutanamide?
The IUPAC name of (2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-N-(2,2-difluoroethyl)-2-methylbutanamide (CID 59422397) is (2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-N-(2,2-difluoroethyl)-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-(2,2-difluoroethyl)-2-methylbutanamide?
The canonical SMILES for (2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-N-(2,2-difluoroethyl)-2-methylbutanamide is CC[C@@](C)(Nc1nc(-c2c[nH]c3ncc(Cl)cc23)nc2ccccc12)C(=O)NCC(F)F.
What is the InChIKey of (2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-N-(2,2-difluoroethyl)-2-methylbutanamide?
The InChIKey is YBSYFABFMISHNQ-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H21ClF2N6O/c1-3-22(2,21(32)28-11-17(24)25)31-20-13-6-4-5-7-16(13)29-19(30-20)15-10-27-18-14(15)8-12(23)9-26-18/h4-10,17H,3,11H2,1-2H3,(H,26,27)(H,28,32)(H,29,30,31)/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-(2,2-difluoroethyl)-2-methylbutanamide?
(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-N-(2,2-difluoroethyl)-2-methylbutanamide has a molecular weight of 458.90 g/mol, XLogP of 4.79, 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-(2,2-difluoroethyl)-2-methylbutanamide is sourced from PubChem (CID 59422397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).