(2S)-2-[[4-pyrrolidin-1-yl-6-(7H-pyrrolo[2,3-d]pyrimidin-3-ium-5-yl)pyrimidin-2-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide

C19H22F3N8O+ — CID 123591775

IUPAC(2S)-2-[[4-pyrrolidin-1-yl-6-(7H-pyrrolo[2,3-d]pyrimidin-3-ium-5-yl)pyrimidin-2-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide
SMILESC[C@H](Nc1nc(-c2c[nH]c3nc[nH+]cc23)cc(N2CCCC2)n1)C(=O)NCC(F)(F)F
InChIInChI=1S/C19H21F3N8O/c1-11(17(31)25-9-19(20,21)22)27-18-28-14(6-15(29-18)30-4-2-3-5-30)12-8-24-16-13(12)7-23-10-26-16/h6-8,10-11H,2-5,9H2,1H3,(H,25,31)(H,23,24,26)(H,27,28,29)/p+1/t11-/m0/s1
InChIKeyVIKNOGCQFUCXFF-NSHDSACASA-O
MW435.43 g/mol
LogP1.91
Rot. Bonds6

About (2S)-2-[[4-pyrrolidin-1-yl-6-(7H-pyrrolo[2,3-d]pyrimidin-3-ium-5-yl)pyrimidin-2-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide

(2S)-2-[[4-pyrrolidin-1-yl-6-(7H-pyrrolo[2,3-d]pyrimidin-3-ium-5-yl)pyrimidin-2-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide (PubChem CID 123591775) has the molecular formula C19H22F3N8O+ and a molecular weight of 435.43 g/mol. Its IUPAC name is (2S)-2-[[4-pyrrolidin-1-yl-6-(7H-pyrrolo[2,3-d]pyrimidin-3-ium-5-yl)pyrimidin-2-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[[4-pyrrolidin-1-yl-6-(7H-pyrrolo[2,3-d]pyrimidin-3-ium-5-yl)pyrimidin-2-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide
PubChem CID123591775
Molecular FormulaC19H22F3N8O+
Molecular Weight435.43 g/mol
Exact Mass435.19
IUPAC Name(2S)-2-[[4-pyrrolidin-1-yl-6-(7H-pyrrolo[2,3-d]pyrimidin-3-ium-5-yl)pyrimidin-2-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide
SMILESC[C@H](Nc1nc(-c2c[nH]c3nc[nH+]cc23)cc(N2CCCC2)n1)C(=O)NCC(F)(F)F
InChIInChI=1S/C19H21F3N8O/c1-11(17(31)25-9-19(20,21)22)27-18-28-14(6-15(29-18)30-4-2-3-5-30)12-8-24-16-13(12)7-23-10-26-16/h6-8,10-11H,2-5,9H2,1H3,(H,25,31)(H,23,24,26)(H,27,28,29)/p+1/t11-/m0/s1
InChIKeyVIKNOGCQFUCXFF-NSHDSACASA-O
XLogP1.91
TPSA112.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.43
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[[4-pyrrolidin-1-yl-6-(7H-pyrrolo[2,3-d]pyrimidin-3-ium-5-yl)pyrimidin-2-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide with MolForge

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Related Compounds

VX 509
CID 59422203
3-[(3r)-3-(Imidazo[4,5-D]pyrrolo[2,3-B]pyridin-1(6h)-Yl)piperidin-1-Yl]-3-Oxopropanenitrile
CID 53341457
[4-(Imidazo[4,5-D]pyrrolo[2,3-B]pyridin-1(6h)-Yl)piperidin-1-Yl][(2s)-1-(Propan-2-Yl)pyrrolidin-2-Yl]methanone
CID 53341544
2-Methyl-1-(Piperidin-4-Yl)-1,6-Dihydroimidazo[4,5-D]pyrrolo[2,3-B]pyridine
CID 57339437
N~2~-[2-(5-Chloro-1h-Pyrrolo[2,3-B]pyridin-3-Yl)-5-Fluoropyrimidin-4-Yl]-N,N-Dimethyl-L-Alaninamide
CID 57598054
7-(2,2-dimethyl-propyl)-6-(3-methyl-2,4-dioxo-1,3,8-triaza-spiro[4.5]dec-8-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidine-2-carbonitrile
CID 10272927
7-(2,2-dimethyl-propyl)-6-(2,4-dioxo-3-propyl-1,3,8-triaza-spiro[4,5]dec-8-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidine-2-carbonitrile
CID 17968209
7-(2,2-dimethylpropyl)-6-[(2,4-dioxo-1,3,8-triazaspiro[4.5]dec-3-yl)methyl]-7H-pyrrolo[2,3-d]pyrimidine-2-carbonitrile
CID 25053851
7-(2,2-dimethyl-propyl)-6-(2,4-dioxo-8-propyl-1,3,8-triaza-spiro[4.5]dec-3-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidine-2-carbonitrile
CID 25053852
2-[[2-(4-fluorophenyl)-3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-7-yl]methyl-methylamino]-1-pyrrolidin-1-ylethanone
CID 44431994
N-((1R,3S)-3-(5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-pyrimidin-4-ylamino)cyclohexyl)pyrrolidine-1-carboxamide
CID 49818717
US10399987, Example 20
CID 126537451

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-pyrrolidin-1-yl-6-(7H-pyrrolo[2,3-d]pyrimidin-3-ium-5-yl)pyrimidin-2-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide?
The IUPAC name of (2S)-2-[[4-pyrrolidin-1-yl-6-(7H-pyrrolo[2,3-d]pyrimidin-3-ium-5-yl)pyrimidin-2-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide (CID 123591775) is (2S)-2-[[4-pyrrolidin-1-yl-6-(7H-pyrrolo[2,3-d]pyrimidin-3-ium-5-yl)pyrimidin-2-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide.
What is the SMILES notation for (2S)-2-[[4-pyrrolidin-1-yl-6-(7H-pyrrolo[2,3-d]pyrimidin-3-ium-5-yl)pyrimidin-2-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide?
The canonical SMILES for (2S)-2-[[4-pyrrolidin-1-yl-6-(7H-pyrrolo[2,3-d]pyrimidin-3-ium-5-yl)pyrimidin-2-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide is C[C@H](Nc1nc(-c2c[nH]c3nc[nH+]cc23)cc(N2CCCC2)n1)C(=O)NCC(F)(F)F.
What is the InChIKey of (2S)-2-[[4-pyrrolidin-1-yl-6-(7H-pyrrolo[2,3-d]pyrimidin-3-ium-5-yl)pyrimidin-2-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide?
The InChIKey is VIKNOGCQFUCXFF-NSHDSACASA-O. The full InChI is InChI=1S/C19H21F3N8O/c1-11(17(31)25-9-19(20,21)22)27-18-28-14(6-15(29-18)30-4-2-3-5-30)12-8-24-16-13(12)7-23-10-26-16/h6-8,10-11H,2-5,9H2,1H3,(H,25,31)(H,23,24,26)(H,27,28,29)/p+1/t11-/m0/s1.
What are the key properties of (2S)-2-[[4-pyrrolidin-1-yl-6-(7H-pyrrolo[2,3-d]pyrimidin-3-ium-5-yl)pyrimidin-2-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide?
(2S)-2-[[4-pyrrolidin-1-yl-6-(7H-pyrrolo[2,3-d]pyrimidin-3-ium-5-yl)pyrimidin-2-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide has a molecular weight of 435.43 g/mol, XLogP of 1.91, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-pyrrolidin-1-yl-6-(7H-pyrrolo[2,3-d]pyrimidin-3-ium-5-yl)pyrimidin-2-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide is sourced from PubChem (CID 123591775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).