(2S)-2-[[6-(oxolan-3-yloxy)-2-(7H-pyrrolo[2,3-d]pyrimidin-3-ium-5-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide

C19H21F3N7O3+ — CID 123175600

IUPAC(2S)-2-[[6-(oxolan-3-yloxy)-2-(7H-pyrrolo[2,3-d]pyrimidin-3-ium-5-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide
SMILESC[C@H](Nc1cc(OC2CCOC2)nc(-c2c[nH]c3nc[nH+]cc23)n1)C(=O)NCC(F)(F)F
InChIInChI=1S/C19H20F3N7O3/c1-10(18(30)25-8-19(20,21)22)27-14-4-15(32-11-2-3-31-7-11)29-17(28-14)13-6-24-16-12(13)5-23-9-26-16/h4-6,9-11H,2-3,7-8H2,1H3,(H,25,30)(H,23,24,26)(H,27,28,29)/p+1/t10-,11?/m0/s1
InChIKeyRIFNBVUFDPIYHJ-VUWPPUDQSA-O
MW452.42 g/mol
LogP1.48
Rot. Bonds7

About (2S)-2-[[6-(oxolan-3-yloxy)-2-(7H-pyrrolo[2,3-d]pyrimidin-3-ium-5-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide

(2S)-2-[[6-(oxolan-3-yloxy)-2-(7H-pyrrolo[2,3-d]pyrimidin-3-ium-5-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide (PubChem CID 123175600) has the molecular formula C19H21F3N7O3+ and a molecular weight of 452.42 g/mol. Its IUPAC name is (2S)-2-[[6-(oxolan-3-yloxy)-2-(7H-pyrrolo[2,3-d]pyrimidin-3-ium-5-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[[6-(oxolan-3-yloxy)-2-(7H-pyrrolo[2,3-d]pyrimidin-3-ium-5-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide
PubChem CID123175600
Molecular FormulaC19H21F3N7O3+
Molecular Weight452.42 g/mol
Exact Mass452.17
IUPAC Name(2S)-2-[[6-(oxolan-3-yloxy)-2-(7H-pyrrolo[2,3-d]pyrimidin-3-ium-5-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide
SMILESC[C@H](Nc1cc(OC2CCOC2)nc(-c2c[nH]c3nc[nH+]cc23)n1)C(=O)NCC(F)(F)F
InChIInChI=1S/C19H20F3N7O3/c1-10(18(30)25-8-19(20,21)22)27-14-4-15(32-11-2-3-31-7-11)29-17(28-14)13-6-24-16-12(13)5-23-9-26-16/h4-6,9-11H,2-3,7-8H2,1H3,(H,25,30)(H,23,24,26)(H,27,28,29)/p+1/t10-,11?/m0/s1
InChIKeyRIFNBVUFDPIYHJ-VUWPPUDQSA-O
XLogP1.48
TPSA128.19 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.42
LogP ≤ 51.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[[6-(oxolan-3-yloxy)-2-(7H-pyrrolo[2,3-d]pyrimidin-3-ium-5-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide with MolForge

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Related Compounds

2-[[3-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-triazin-5-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide
CID 123633229
2-[[4-cyano-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2-pyridinyl]amino]-N-(2,2,2-trifluoroethyl)propanamide
CID 69303848
(2R)-2-[[6-[5-[(3-fluoropyrrolidin-1-yl)methyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazin-2-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide
CID 71252787
(2R)-2-[[6-[5-(5-methoxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazin-2-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide
CID 71253178
2-(oxolan-3-yloxy)-6-propylpyridine-4-carboxylic acid
CID 113379638
(2R)-2-[[4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3,5-triazin-2-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide
CID 59422358
2-(oxan-3-ylamino)-N-(2,2,2-trifluoroethyl)propanamide
CID 115713809
2-[[3-[5-(methoxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,2,4-triazin-5-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide
CID 123515688
(2S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)pentanamide
CID 154487779
(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)pentanamide
CID 24885067
3-methoxy-2-[[2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide
CID 69303607
2-[[5-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-pyridinyl]amino]-N-(2,2,2-trifluoroethyl)propanamide
CID 123175727

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[6-(oxolan-3-yloxy)-2-(7H-pyrrolo[2,3-d]pyrimidin-3-ium-5-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide?
The IUPAC name of (2S)-2-[[6-(oxolan-3-yloxy)-2-(7H-pyrrolo[2,3-d]pyrimidin-3-ium-5-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide (CID 123175600) is (2S)-2-[[6-(oxolan-3-yloxy)-2-(7H-pyrrolo[2,3-d]pyrimidin-3-ium-5-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide.
What is the SMILES notation for (2S)-2-[[6-(oxolan-3-yloxy)-2-(7H-pyrrolo[2,3-d]pyrimidin-3-ium-5-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide?
The canonical SMILES for (2S)-2-[[6-(oxolan-3-yloxy)-2-(7H-pyrrolo[2,3-d]pyrimidin-3-ium-5-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide is C[C@H](Nc1cc(OC2CCOC2)nc(-c2c[nH]c3nc[nH+]cc23)n1)C(=O)NCC(F)(F)F.
What is the InChIKey of (2S)-2-[[6-(oxolan-3-yloxy)-2-(7H-pyrrolo[2,3-d]pyrimidin-3-ium-5-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide?
The InChIKey is RIFNBVUFDPIYHJ-VUWPPUDQSA-O. The full InChI is InChI=1S/C19H20F3N7O3/c1-10(18(30)25-8-19(20,21)22)27-14-4-15(32-11-2-3-31-7-11)29-17(28-14)13-6-24-16-12(13)5-23-9-26-16/h4-6,9-11H,2-3,7-8H2,1H3,(H,25,30)(H,23,24,26)(H,27,28,29)/p+1/t10-,11?/m0/s1.
What are the key properties of (2S)-2-[[6-(oxolan-3-yloxy)-2-(7H-pyrrolo[2,3-d]pyrimidin-3-ium-5-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide?
(2S)-2-[[6-(oxolan-3-yloxy)-2-(7H-pyrrolo[2,3-d]pyrimidin-3-ium-5-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide has a molecular weight of 452.42 g/mol, XLogP of 1.48, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[6-(oxolan-3-yloxy)-2-(7H-pyrrolo[2,3-d]pyrimidin-3-ium-5-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide is sourced from PubChem (CID 123175600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).