2-[[5-[(3aR,6aS)-4-oxo-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-pyridinyl]amino]-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide

C25H30N8O2 — CID 53377838

IUPAC2-[[5-[(3aR,6aS)-4-oxo-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-pyridinyl]amino]-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide
SMILESCN(C)C(=O)c1cc2cnc(Nc3ccc(N4C[C@@H]5CNC[C@@H]5C4=O)cn3)nc2n1C1CCCC1
InChIInChI=1S/C25H30N8O2/c1-31(2)24(35)20-9-15-11-28-25(30-22(15)33(20)17-5-3-4-6-17)29-21-8-7-18(12-27-21)32-14-16-10-26-13-19(16)23(32)34/h7-9,11-12,16-17,19,26H,3-6,10,13-14H2,1-2H3,(H,27,28,29,30)/t16-,19-/m0/s1
InChIKeyPUNCJUFFXSLLLA-LPHOPBHVSA-N
MW474.57 g/mol
LogP2.57
Rot. Bonds5

About 2-[[5-[(3aR,6aS)-4-oxo-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-pyridinyl]amino]-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide

2-[[5-[(3aR,6aS)-4-oxo-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-pyridinyl]amino]-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide (PubChem CID 53377838) has the molecular formula C25H30N8O2 and a molecular weight of 474.57 g/mol. Its IUPAC name is 2-[[5-[(3aR,6aS)-4-oxo-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-pyridinyl]amino]-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name2-[[5-[(3aR,6aS)-4-oxo-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-pyridinyl]amino]-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide
PubChem CID53377838
Molecular FormulaC25H30N8O2
Molecular Weight474.57 g/mol
Exact Mass474.25
IUPAC Name2-[[5-[(3aR,6aS)-4-oxo-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-pyridinyl]amino]-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide
SMILESCN(C)C(=O)c1cc2cnc(Nc3ccc(N4C[C@@H]5CNC[C@@H]5C4=O)cn3)nc2n1C1CCCC1
InChIInChI=1S/C25H30N8O2/c1-31(2)24(35)20-9-15-11-28-25(30-22(15)33(20)17-5-3-4-6-17)29-21-8-7-18(12-27-21)32-14-16-10-26-13-19(16)23(32)34/h7-9,11-12,16-17,19,26H,3-6,10,13-14H2,1-2H3,(H,27,28,29,30)/t16-,19-/m0/s1
InChIKeyPUNCJUFFXSLLLA-LPHOPBHVSA-N
XLogP2.57
TPSA108.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.57
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[[5-[(3aR,6aS)-4-oxo-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-pyridinyl]amino]-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(3aR,6aS)-4-oxo-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-pyridinyl]amino]-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 2-[[5-[(3aR,6aS)-4-oxo-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-pyridinyl]amino]-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide (CID 53377838) is 2-[[5-[(3aR,6aS)-4-oxo-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-pyridinyl]amino]-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 2-[[5-[(3aR,6aS)-4-oxo-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-pyridinyl]amino]-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 2-[[5-[(3aR,6aS)-4-oxo-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-pyridinyl]amino]-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide is CN(C)C(=O)c1cc2cnc(Nc3ccc(N4C[C@@H]5CNC[C@@H]5C4=O)cn3)nc2n1C1CCCC1.
What is the InChIKey of 2-[[5-[(3aR,6aS)-4-oxo-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-pyridinyl]amino]-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is PUNCJUFFXSLLLA-LPHOPBHVSA-N. The full InChI is InChI=1S/C25H30N8O2/c1-31(2)24(35)20-9-15-11-28-25(30-22(15)33(20)17-5-3-4-6-17)29-21-8-7-18(12-27-21)32-14-16-10-26-13-19(16)23(32)34/h7-9,11-12,16-17,19,26H,3-6,10,13-14H2,1-2H3,(H,27,28,29,30)/t16-,19-/m0/s1.
What are the key properties of 2-[[5-[(3aR,6aS)-4-oxo-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-pyridinyl]amino]-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide?
2-[[5-[(3aR,6aS)-4-oxo-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-pyridinyl]amino]-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 474.57 g/mol, XLogP of 2.57, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(3aR,6aS)-4-oxo-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-pyridinyl]amino]-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 53377838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).