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

C19H21F3N8O — CID 69302850

IUPAC2-[pyrrolidin-3-yl-[4-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-2-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide
SMILESCC(C(=O)NCC(F)(F)F)N(c1nccc(-c2c[nH]c3ncncc23)n1)C1CCNC1
InChIInChI=1S/C19H21F3N8O/c1-11(17(31)27-9-19(20,21)22)30(12-2-4-23-6-12)18-25-5-3-15(29-18)13-8-26-16-14(13)7-24-10-28-16/h3,5,7-8,10-12,23H,2,4,6,9H2,1H3,(H,27,31)(H,24,26,28)
InChIKeyQPRPXVLKUAQXGY-UHFFFAOYSA-N
MW434.43 g/mol
LogP1.65
Rot. Bonds6

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

2-[pyrrolidin-3-yl-[4-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-2-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide (PubChem CID 69302850) has the molecular formula C19H21F3N8O and a molecular weight of 434.43 g/mol. Its IUPAC name is 2-[pyrrolidin-3-yl-[4-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-2-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide.

Molecular Properties

Compound Name2-[pyrrolidin-3-yl-[4-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-2-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide
PubChem CID69302850
Molecular FormulaC19H21F3N8O
Molecular Weight434.43 g/mol
Exact Mass434.18
IUPAC Name2-[pyrrolidin-3-yl-[4-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-2-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide
SMILESCC(C(=O)NCC(F)(F)F)N(c1nccc(-c2c[nH]c3ncncc23)n1)C1CCNC1
InChIInChI=1S/C19H21F3N8O/c1-11(17(31)27-9-19(20,21)22)30(12-2-4-23-6-12)18-25-5-3-15(29-18)13-8-26-16-14(13)7-24-10-28-16/h3,5,7-8,10-12,23H,2,4,6,9H2,1H3,(H,27,31)(H,24,26,28)
InChIKeyQPRPXVLKUAQXGY-UHFFFAOYSA-N
XLogP1.65
TPSA111.72 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.43
LogP ≤ 51.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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
1-(Piperidin-4-Yl)-1,6-Dihydroimidazo[4,5-D]pyrrolo[2,3-B]pyridine
CID 57339438
N~2~-[2-(5-Chloro-1h-Pyrrolo[2,3-B]pyridin-3-Yl)-5-Fluoropyrimidin-4-Yl]-N,N-Dimethyl-L-Alaninamide
CID 57598054
Bay-985
CID 145925685
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
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
3-[4-(4-Methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]propanenitrile
CID 58395446
US10399987, Example 20
CID 126537451

Frequently Asked Questions

What is the IUPAC name of 2-[pyrrolidin-3-yl-[4-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-2-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide?
The IUPAC name of 2-[pyrrolidin-3-yl-[4-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-2-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide (CID 69302850) is 2-[pyrrolidin-3-yl-[4-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-2-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide.
What is the SMILES notation for 2-[pyrrolidin-3-yl-[4-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-2-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide?
The canonical SMILES for 2-[pyrrolidin-3-yl-[4-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-2-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide is CC(C(=O)NCC(F)(F)F)N(c1nccc(-c2c[nH]c3ncncc23)n1)C1CCNC1.
What is the InChIKey of 2-[pyrrolidin-3-yl-[4-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-2-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide?
The InChIKey is QPRPXVLKUAQXGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N8O/c1-11(17(31)27-9-19(20,21)22)30(12-2-4-23-6-12)18-25-5-3-15(29-18)13-8-26-16-14(13)7-24-10-28-16/h3,5,7-8,10-12,23H,2,4,6,9H2,1H3,(H,27,31)(H,24,26,28).
What are the key properties of 2-[pyrrolidin-3-yl-[4-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-2-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide?
2-[pyrrolidin-3-yl-[4-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-2-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide has a molecular weight of 434.43 g/mol, XLogP of 1.65, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[pyrrolidin-3-yl-[4-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-2-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide is sourced from PubChem (CID 69302850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).