2-[[2-(2-amino-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)butanamide

C18H20F3N7O — CID 123738401

IUPAC2-[[2-(2-amino-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)butanamide
SMILESCCC(C)(Nc1ccnc(-c2c(N)[nH]c3ncccc23)n1)C(=O)NCC(F)(F)F
InChIInChI=1S/C18H20F3N7O/c1-3-17(2,16(29)25-9-18(19,20)21)28-11-6-8-24-15(26-11)12-10-5-4-7-23-14(10)27-13(12)22/h4-8H,3,9,22H2,1-2H3,(H,23,27)(H,25,29)(H,24,26,28)
InChIKeyGNCOCKUIDFDVFO-UHFFFAOYSA-N
MW407.40 g/mol
LogP2.86
Rot. Bonds6

About 2-[[2-(2-amino-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)butanamide

2-[[2-(2-amino-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)butanamide (PubChem CID 123738401) has the molecular formula C18H20F3N7O and a molecular weight of 407.40 g/mol. Its IUPAC name is 2-[[2-(2-amino-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)butanamide.

Molecular Properties

Compound Name2-[[2-(2-amino-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)butanamide
PubChem CID123738401
Molecular FormulaC18H20F3N7O
Molecular Weight407.40 g/mol
Exact Mass407.17
IUPAC Name2-[[2-(2-amino-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)butanamide
SMILESCCC(C)(Nc1ccnc(-c2c(N)[nH]c3ncccc23)n1)C(=O)NCC(F)(F)F
InChIInChI=1S/C18H20F3N7O/c1-3-17(2,16(29)25-9-18(19,20)21)28-11-6-8-24-15(26-11)12-10-5-4-7-23-14(10)27-13(12)22/h4-8H,3,9,22H2,1-2H3,(H,23,27)(H,25,29)(H,24,26,28)
InChIKeyGNCOCKUIDFDVFO-UHFFFAOYSA-N
XLogP2.86
TPSA121.61 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.40
LogP ≤ 52.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 2-[[2-(2-amino-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)butanamide with MolForge

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Related Compounds

(2R)-2-methyl-2-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)butanamide nitrate
CID 77107563
(2R)-2-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-(trideuteriomethyl)-N-(2,2,2-trifluoroethyl)butanamide
CID 171382214
(2R)-2-[[2-(1-tert-butylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)butanamide
CID 170192033
2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;(2R)-2-methyl-2-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)butanamide
CID 158221112
[3-[4-[[(2R)-2-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]pyrimidin-2-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl 2-[4-(2-methylpropyl)phenyl]propanoate
CID 171457504
[3-[4-[[(2R)-2-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]pyrimidin-2-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl 4-ethyloctanoate
CID 171457577
(3R)-2-N-(2,2-difluoroethyl)-3-methyl-3-N-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]pent-1-ene-2,3-diamine
CID 89343797
(2S,3S,4S,5R,6S)-6-[2-amino-4-[[methyl-[2-[methyl-[3-[4-[[2-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]pyrimidin-2-yl]pyrrolo[2,3-b]pyridine-1-carbonyl]amino]ethyl]carbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 146385957
2-[[2-(2-amino-1,3-benzothiazol-6-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide
CID 59374501
(2S)-2-[[2-(2-amino-3-pyridinyl)pyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide;molecular hydrogen
CID 157277936
(2S)-2-[[2-(2-amino-3-pyridinyl)pyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide;molecular hydrogen
CID 162100090
(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)butanamide;molecular hydrogen
CID 159276027

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-amino-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)butanamide?
The IUPAC name of 2-[[2-(2-amino-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)butanamide (CID 123738401) is 2-[[2-(2-amino-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)butanamide.
What is the SMILES notation for 2-[[2-(2-amino-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)butanamide?
The canonical SMILES for 2-[[2-(2-amino-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)butanamide is CCC(C)(Nc1ccnc(-c2c(N)[nH]c3ncccc23)n1)C(=O)NCC(F)(F)F.
What is the InChIKey of 2-[[2-(2-amino-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)butanamide?
The InChIKey is GNCOCKUIDFDVFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N7O/c1-3-17(2,16(29)25-9-18(19,20)21)28-11-6-8-24-15(26-11)12-10-5-4-7-23-14(10)27-13(12)22/h4-8H,3,9,22H2,1-2H3,(H,23,27)(H,25,29)(H,24,26,28).
What are the key properties of 2-[[2-(2-amino-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)butanamide?
2-[[2-(2-amino-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)butanamide has a molecular weight of 407.40 g/mol, XLogP of 2.86, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-amino-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)butanamide is sourced from PubChem (CID 123738401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).