N-(2-hydroxyethyl)-N-methyl-6-[[(2S)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]amino]-2-(7H-pyrrolo[2,3-d]pyrimidin-3-ium-5-yl)pyrimidine-4-carboxamide

C19H22F3N8O3+ — CID 123915643

IUPACN-(2-hydroxyethyl)-N-methyl-6-[[(2S)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]amino]-2-(7H-pyrrolo[2,3-d]pyrimidin-3-ium-5-yl)pyrimidine-4-carboxamide
SMILESC[C@H](Nc1cc(C(=O)N(C)CCO)nc(-c2c[nH]c3nc[nH+]cc23)n1)C(=O)NCC(F)(F)F
InChIInChI=1S/C19H21F3N8O3/c1-10(17(32)25-8-19(20,21)22)27-14-5-13(18(33)30(2)3-4-31)28-16(29-14)12-7-24-15-11(12)6-23-9-26-15/h5-7,9-10,31H,3-4,8H2,1-2H3,(H,25,32)(H,23,24,26)(H,27,28,29)/p+1/t10-/m0/s1
InChIKeyTZYIUJBSRPUULC-JTQLQIEISA-O
MW467.43 g/mol
LogP0.38
Rot. Bonds8

About N-(2-hydroxyethyl)-N-methyl-6-[[(2S)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]amino]-2-(7H-pyrrolo[2,3-d]pyrimidin-3-ium-5-yl)pyrimidine-4-carboxamide

N-(2-hydroxyethyl)-N-methyl-6-[[(2S)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]amino]-2-(7H-pyrrolo[2,3-d]pyrimidin-3-ium-5-yl)pyrimidine-4-carboxamide (PubChem CID 123915643) has the molecular formula C19H22F3N8O3+ and a molecular weight of 467.43 g/mol. Its IUPAC name is N-(2-hydroxyethyl)-N-methyl-6-[[(2S)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]amino]-2-(7H-pyrrolo[2,3-d]pyrimidin-3-ium-5-yl)pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-(2-hydroxyethyl)-N-methyl-6-[[(2S)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]amino]-2-(7H-pyrrolo[2,3-d]pyrimidin-3-ium-5-yl)pyrimidine-4-carboxamide
PubChem CID123915643
Molecular FormulaC19H22F3N8O3+
Molecular Weight467.43 g/mol
Exact Mass467.18
IUPAC NameN-(2-hydroxyethyl)-N-methyl-6-[[(2S)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]amino]-2-(7H-pyrrolo[2,3-d]pyrimidin-3-ium-5-yl)pyrimidine-4-carboxamide
SMILESC[C@H](Nc1cc(C(=O)N(C)CCO)nc(-c2c[nH]c3nc[nH+]cc23)n1)C(=O)NCC(F)(F)F
InChIInChI=1S/C19H21F3N8O3/c1-10(17(32)25-8-19(20,21)22)27-14-5-13(18(33)30(2)3-4-31)28-16(29-14)12-7-24-15-11(12)6-23-9-26-15/h5-7,9-10,31H,3-4,8H2,1-2H3,(H,25,32)(H,23,24,26)(H,27,28,29)/p+1/t10-/m0/s1
InChIKeyTZYIUJBSRPUULC-JTQLQIEISA-O
XLogP0.38
TPSA150.27 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.43
LogP ≤ 50.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze N-(2-hydroxyethyl)-N-methyl-6-[[(2S)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]amino]-2-(7H-pyrrolo[2,3-d]pyrimidin-3-ium-5-yl)pyrimidine-4-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-[[6-(pyrrolidine-1-carbonyl)-2-(7H-pyrrolo[2,3-d]pyrimidin-3-ium-5-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide
CID 123911143
(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
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-(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-[[5-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-pyridinyl]amino]-N-(2,2,2-trifluoroethyl)propanamide
CID 123175727
(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
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
(2S)-2-[2-[acetyl(methyl)amino]ethyl-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide
CID 70826750
(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
3-[6-[[(2R)-3-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid
CID 54576472

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxyethyl)-N-methyl-6-[[(2S)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]amino]-2-(7H-pyrrolo[2,3-d]pyrimidin-3-ium-5-yl)pyrimidine-4-carboxamide?
The IUPAC name of N-(2-hydroxyethyl)-N-methyl-6-[[(2S)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]amino]-2-(7H-pyrrolo[2,3-d]pyrimidin-3-ium-5-yl)pyrimidine-4-carboxamide (CID 123915643) is N-(2-hydroxyethyl)-N-methyl-6-[[(2S)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]amino]-2-(7H-pyrrolo[2,3-d]pyrimidin-3-ium-5-yl)pyrimidine-4-carboxamide.
What is the SMILES notation for N-(2-hydroxyethyl)-N-methyl-6-[[(2S)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]amino]-2-(7H-pyrrolo[2,3-d]pyrimidin-3-ium-5-yl)pyrimidine-4-carboxamide?
The canonical SMILES for N-(2-hydroxyethyl)-N-methyl-6-[[(2S)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]amino]-2-(7H-pyrrolo[2,3-d]pyrimidin-3-ium-5-yl)pyrimidine-4-carboxamide is C[C@H](Nc1cc(C(=O)N(C)CCO)nc(-c2c[nH]c3nc[nH+]cc23)n1)C(=O)NCC(F)(F)F.
What is the InChIKey of N-(2-hydroxyethyl)-N-methyl-6-[[(2S)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]amino]-2-(7H-pyrrolo[2,3-d]pyrimidin-3-ium-5-yl)pyrimidine-4-carboxamide?
The InChIKey is TZYIUJBSRPUULC-JTQLQIEISA-O. The full InChI is InChI=1S/C19H21F3N8O3/c1-10(17(32)25-8-19(20,21)22)27-14-5-13(18(33)30(2)3-4-31)28-16(29-14)12-7-24-15-11(12)6-23-9-26-15/h5-7,9-10,31H,3-4,8H2,1-2H3,(H,25,32)(H,23,24,26)(H,27,28,29)/p+1/t10-/m0/s1.
What are the key properties of N-(2-hydroxyethyl)-N-methyl-6-[[(2S)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]amino]-2-(7H-pyrrolo[2,3-d]pyrimidin-3-ium-5-yl)pyrimidine-4-carboxamide?
N-(2-hydroxyethyl)-N-methyl-6-[[(2S)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]amino]-2-(7H-pyrrolo[2,3-d]pyrimidin-3-ium-5-yl)pyrimidine-4-carboxamide has a molecular weight of 467.43 g/mol, XLogP of 0.38, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxyethyl)-N-methyl-6-[[(2S)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]amino]-2-(7H-pyrrolo[2,3-d]pyrimidin-3-ium-5-yl)pyrimidine-4-carboxamide is sourced from PubChem (CID 123915643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).