(E)-1-[(3aS,6aR)-3a,6a-difluoro-2-[5-(oxan-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-4-(dimethylamino)but-2-en-1-one

C23H30F2N6O2 — CID 177243273

IUPAC(E)-1-[(3aS,6aR)-3a,6a-difluoro-2-[5-(oxan-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-4-(dimethylamino)but-2-en-1-one
SMILESCN(C)C/C=C/C(=O)N1C[C@@]2(F)CN(c3ncnc4[nH]cc(C5CCOCC5)c34)C[C@@]2(F)C1
InChIInChI=1S/C23H30F2N6O2/c1-29(2)7-3-4-18(32)30-11-22(24)13-31(14-23(22,25)12-30)21-19-17(16-5-8-33-9-6-16)10-26-20(19)27-15-28-21/h3-4,10,15-16H,5-9,11-14H2,1-2H3,(H,26,27,28)/b4-3+/t22-,23+
InChIKeySCIINEJRRLITEF-WYPLOBGCSA-N
MW460.53 g/mol
LogP2.05
Rot. Bonds5

About (E)-1-[(3aS,6aR)-3a,6a-difluoro-2-[5-(oxan-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-4-(dimethylamino)but-2-en-1-one

(E)-1-[(3aS,6aR)-3a,6a-difluoro-2-[5-(oxan-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-4-(dimethylamino)but-2-en-1-one (PubChem CID 177243273) has the molecular formula C23H30F2N6O2 and a molecular weight of 460.53 g/mol. Its IUPAC name is (E)-1-[(3aS,6aR)-3a,6a-difluoro-2-[5-(oxan-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-4-(dimethylamino)but-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[(3aS,6aR)-3a,6a-difluoro-2-[5-(oxan-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-4-(dimethylamino)but-2-en-1-one
PubChem CID177243273
Molecular FormulaC23H30F2N6O2
Molecular Weight460.53 g/mol
Exact Mass460.24
IUPAC Name(E)-1-[(3aS,6aR)-3a,6a-difluoro-2-[5-(oxan-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-4-(dimethylamino)but-2-en-1-one
SMILESCN(C)C/C=C/C(=O)N1C[C@@]2(F)CN(c3ncnc4[nH]cc(C5CCOCC5)c34)C[C@@]2(F)C1
InChIInChI=1S/C23H30F2N6O2/c1-29(2)7-3-4-18(32)30-11-22(24)13-31(14-23(22,25)12-30)21-19-17(16-5-8-33-9-6-16)10-26-20(19)27-15-28-21/h3-4,10,15-16H,5-9,11-14H2,1-2H3,(H,26,27,28)/b4-3+/t22-,23+
InChIKeySCIINEJRRLITEF-WYPLOBGCSA-N
XLogP2.05
TPSA77.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.53
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[(3aS,6aR)-3a,6a-difluoro-2-[5-(oxan-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-4-(dimethylamino)but-2-en-1-one?
The IUPAC name of (E)-1-[(3aS,6aR)-3a,6a-difluoro-2-[5-(oxan-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-4-(dimethylamino)but-2-en-1-one (CID 177243273) is (E)-1-[(3aS,6aR)-3a,6a-difluoro-2-[5-(oxan-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-4-(dimethylamino)but-2-en-1-one.
What is the SMILES notation for (E)-1-[(3aS,6aR)-3a,6a-difluoro-2-[5-(oxan-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-4-(dimethylamino)but-2-en-1-one?
The canonical SMILES for (E)-1-[(3aS,6aR)-3a,6a-difluoro-2-[5-(oxan-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-4-(dimethylamino)but-2-en-1-one is CN(C)C/C=C/C(=O)N1C[C@@]2(F)CN(c3ncnc4[nH]cc(C5CCOCC5)c34)C[C@@]2(F)C1.
What is the InChIKey of (E)-1-[(3aS,6aR)-3a,6a-difluoro-2-[5-(oxan-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-4-(dimethylamino)but-2-en-1-one?
The InChIKey is SCIINEJRRLITEF-WYPLOBGCSA-N. The full InChI is InChI=1S/C23H30F2N6O2/c1-29(2)7-3-4-18(32)30-11-22(24)13-31(14-23(22,25)12-30)21-19-17(16-5-8-33-9-6-16)10-26-20(19)27-15-28-21/h3-4,10,15-16H,5-9,11-14H2,1-2H3,(H,26,27,28)/b4-3+/t22-,23+.
What are the key properties of (E)-1-[(3aS,6aR)-3a,6a-difluoro-2-[5-(oxan-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-4-(dimethylamino)but-2-en-1-one?
(E)-1-[(3aS,6aR)-3a,6a-difluoro-2-[5-(oxan-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-4-(dimethylamino)but-2-en-1-one has a molecular weight of 460.53 g/mol, XLogP of 2.05, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(3aS,6aR)-3a,6a-difluoro-2-[5-(oxan-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-4-(dimethylamino)but-2-en-1-one is sourced from PubChem (CID 177243273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).