N-[5-[[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-2-pyridinyl]-5-fluoro-4-(2-methyl-1-propan-2-ylimidazo[4,5-b]pyridin-6-yl)pyrimidin-2-amine;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

C37H49FN10O4 — CID 130301031

IUPACN-[5-[[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-2-pyridinyl]-5-fluoro-4-(2-methyl-1-propan-2-ylimidazo[4,5-b]pyridin-6-yl)pyrimidin-2-amine;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C(=O)O.Cc1nc2ncc(-c3nc(Nc4ccc(CN5CCN6CCC[C@H]6C5)cn4)ncc3F)cc2n1C(C)C
InChIInChI=1S/C27H32FN9.C10H17NO4/c1-17(2)37-18(3)32-26-23(37)11-20(13-30-26)25-22(28)14-31-27(34-25)33-24-7-6-19(12-29-24)15-35-9-10-36-8-4-5-21(36)16-35;1-10(2,3)15-9(14)11-6-4-5-7(11)8(12)13/h6-7,11-14,17,21H,4-5,8-10,15-16H2,1-3H3,(H,29,31,33,34);7H,4-6H2,1-3H3,(H,12,13)/t21-;7-/m00/s1
InChIKeyDBVJWBJFTDUFPG-CAJDHMJQSA-N
MW716.86 g/mol
LogP5.81
Rot. Bonds7

About N-[5-[[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-2-pyridinyl]-5-fluoro-4-(2-methyl-1-propan-2-ylimidazo[4,5-b]pyridin-6-yl)pyrimidin-2-amine;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

N-[5-[[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-2-pyridinyl]-5-fluoro-4-(2-methyl-1-propan-2-ylimidazo[4,5-b]pyridin-6-yl)pyrimidin-2-amine;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 130301031) has the molecular formula C37H49FN10O4 and a molecular weight of 716.86 g/mol. Its IUPAC name is N-[5-[[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-2-pyridinyl]-5-fluoro-4-(2-methyl-1-propan-2-ylimidazo[4,5-b]pyridin-6-yl)pyrimidin-2-amine;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound NameN-[5-[[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-2-pyridinyl]-5-fluoro-4-(2-methyl-1-propan-2-ylimidazo[4,5-b]pyridin-6-yl)pyrimidin-2-amine;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
PubChem CID130301031
Molecular FormulaC37H49FN10O4
Molecular Weight716.86 g/mol
Exact Mass716.39
IUPAC NameN-[5-[[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-2-pyridinyl]-5-fluoro-4-(2-methyl-1-propan-2-ylimidazo[4,5-b]pyridin-6-yl)pyrimidin-2-amine;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C(=O)O.Cc1nc2ncc(-c3nc(Nc4ccc(CN5CCN6CCC[C@H]6C5)cn4)ncc3F)cc2n1C(C)C
InChIInChI=1S/C27H32FN9.C10H17NO4/c1-17(2)37-18(3)32-26-23(37)11-20(13-30-26)25-22(28)14-31-27(34-25)33-24-7-6-19(12-29-24)15-35-9-10-36-8-4-5-21(36)16-35;1-10(2,3)15-9(14)11-6-4-5-7(11)8(12)13/h6-7,11-14,17,21H,4-5,8-10,15-16H2,1-3H3,(H,29,31,33,34);7H,4-6H2,1-3H3,(H,12,13)/t21-;7-/m00/s1
InChIKeyDBVJWBJFTDUFPG-CAJDHMJQSA-N
XLogP5.81
TPSA154.73 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500716.86
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze N-[5-[[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-2-pyridinyl]-5-fluoro-4-(2-methyl-1-propan-2-ylimidazo[4,5-b]pyridin-6-yl)pyrimidin-2-amine;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-[[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-2-pyridinyl]-5-fluoro-4-(2-methyl-1-propan-2-ylimidazo[4,5-b]pyridin-6-yl)pyrimidin-2-amine;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of N-[5-[[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-2-pyridinyl]-5-fluoro-4-(2-methyl-1-propan-2-ylimidazo[4,5-b]pyridin-6-yl)pyrimidin-2-amine;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (CID 130301031) is N-[5-[[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-2-pyridinyl]-5-fluoro-4-(2-methyl-1-propan-2-ylimidazo[4,5-b]pyridin-6-yl)pyrimidin-2-amine;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for N-[5-[[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-2-pyridinyl]-5-fluoro-4-(2-methyl-1-propan-2-ylimidazo[4,5-b]pyridin-6-yl)pyrimidin-2-amine;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for N-[5-[[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-2-pyridinyl]-5-fluoro-4-(2-methyl-1-propan-2-ylimidazo[4,5-b]pyridin-6-yl)pyrimidin-2-amine;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)O.Cc1nc2ncc(-c3nc(Nc4ccc(CN5CCN6CCC[C@H]6C5)cn4)ncc3F)cc2n1C(C)C.
What is the InChIKey of N-[5-[[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-2-pyridinyl]-5-fluoro-4-(2-methyl-1-propan-2-ylimidazo[4,5-b]pyridin-6-yl)pyrimidin-2-amine;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is DBVJWBJFTDUFPG-CAJDHMJQSA-N. The full InChI is InChI=1S/C27H32FN9.C10H17NO4/c1-17(2)37-18(3)32-26-23(37)11-20(13-30-26)25-22(28)14-31-27(34-25)33-24-7-6-19(12-29-24)15-35-9-10-36-8-4-5-21(36)16-35;1-10(2,3)15-9(14)11-6-4-5-7(11)8(12)13/h6-7,11-14,17,21H,4-5,8-10,15-16H2,1-3H3,(H,29,31,33,34);7H,4-6H2,1-3H3,(H,12,13)/t21-;7-/m00/s1.
What are the key properties of N-[5-[[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-2-pyridinyl]-5-fluoro-4-(2-methyl-1-propan-2-ylimidazo[4,5-b]pyridin-6-yl)pyrimidin-2-amine;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
N-[5-[[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-2-pyridinyl]-5-fluoro-4-(2-methyl-1-propan-2-ylimidazo[4,5-b]pyridin-6-yl)pyrimidin-2-amine;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 716.86 g/mol, XLogP of 5.81, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-2-pyridinyl]-5-fluoro-4-(2-methyl-1-propan-2-ylimidazo[4,5-b]pyridin-6-yl)pyrimidin-2-amine;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 130301031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).