(E)-1-[3-[4-amino-6-(difluoromethyl)-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one

C31H32F2N6O2 — CID 90150291

IUPAC(E)-1-[3-[4-amino-6-(difluoromethyl)-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one
SMILESCN(C/C=C/C(=O)N1CCC(n2c(C(F)F)c(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1)C1CC1
InChIInChI=1S/C31H32F2N6O2/c1-37(21-11-12-21)16-5-8-25(40)38-17-15-22(18-38)39-28(29(32)33)26(27-30(34)35-19-36-31(27)39)20-9-13-24(14-10-20)41-23-6-3-2-4-7-23/h2-10,13-14,19,21-22,29H,11-12,15-18H2,1H3,(H2,34,35,36)/b8-5+
InChIKeyOCSGWTKJNVYLDZ-VMPITWQZSA-N
MW558.63 g/mol
LogP5.83
Rot. Bonds9

About (E)-1-[3-[4-amino-6-(difluoromethyl)-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one

(E)-1-[3-[4-amino-6-(difluoromethyl)-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one (PubChem CID 90150291) has the molecular formula C31H32F2N6O2 and a molecular weight of 558.63 g/mol. Its IUPAC name is (E)-1-[3-[4-amino-6-(difluoromethyl)-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[3-[4-amino-6-(difluoromethyl)-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one
PubChem CID90150291
Molecular FormulaC31H32F2N6O2
Molecular Weight558.63 g/mol
Exact Mass558.26
IUPAC Name(E)-1-[3-[4-amino-6-(difluoromethyl)-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one
SMILESCN(C/C=C/C(=O)N1CCC(n2c(C(F)F)c(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1)C1CC1
InChIInChI=1S/C31H32F2N6O2/c1-37(21-11-12-21)16-5-8-25(40)38-17-15-22(18-38)39-28(29(32)33)26(27-30(34)35-19-36-31(27)39)20-9-13-24(14-10-20)41-23-6-3-2-4-7-23/h2-10,13-14,19,21-22,29H,11-12,15-18H2,1H3,(H2,34,35,36)/b8-5+
InChIKeyOCSGWTKJNVYLDZ-VMPITWQZSA-N
XLogP5.83
TPSA89.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.63
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (E)-1-[3-[4-amino-6-(difluoromethyl)-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[3-[4-amino-6-(difluoromethyl)-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one?
The IUPAC name of (E)-1-[3-[4-amino-6-(difluoromethyl)-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one (CID 90150291) is (E)-1-[3-[4-amino-6-(difluoromethyl)-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one.
What is the SMILES notation for (E)-1-[3-[4-amino-6-(difluoromethyl)-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one?
The canonical SMILES for (E)-1-[3-[4-amino-6-(difluoromethyl)-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one is CN(C/C=C/C(=O)N1CCC(n2c(C(F)F)c(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1)C1CC1.
What is the InChIKey of (E)-1-[3-[4-amino-6-(difluoromethyl)-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one?
The InChIKey is OCSGWTKJNVYLDZ-VMPITWQZSA-N. The full InChI is InChI=1S/C31H32F2N6O2/c1-37(21-11-12-21)16-5-8-25(40)38-17-15-22(18-38)39-28(29(32)33)26(27-30(34)35-19-36-31(27)39)20-9-13-24(14-10-20)41-23-6-3-2-4-7-23/h2-10,13-14,19,21-22,29H,11-12,15-18H2,1H3,(H2,34,35,36)/b8-5+.
What are the key properties of (E)-1-[3-[4-amino-6-(difluoromethyl)-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one?
(E)-1-[3-[4-amino-6-(difluoromethyl)-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one has a molecular weight of 558.63 g/mol, XLogP of 5.83, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[3-[4-amino-6-(difluoromethyl)-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one is sourced from PubChem (CID 90150291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).