4-amino-5-[4-(3-fluorophenoxy)phenyl]-7-[(3R)-1-[(E)-4-[methyl-[(3R)-oxolan-3-yl]amino]but-2-enoyl]pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidine-6-carbonitrile

C32H32FN7O3 — CID 146319572

IUPAC4-amino-5-[4-(3-fluorophenoxy)phenyl]-7-[(3R)-1-[(E)-4-[methyl-[(3R)-oxolan-3-yl]amino]but-2-enoyl]pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidine-6-carbonitrile
SMILESCN(C/C=C/C(=O)N1CC[C@@H](n2c(C#N)c(-c3ccc(Oc4cccc(F)c4)cc3)c3c(N)ncnc32)C1)[C@@H]1CCOC1
InChIInChI=1S/C32H32FN7O3/c1-38(24-12-15-42-19-24)13-3-6-28(41)39-14-11-23(18-39)40-27(17-34)29(30-31(35)36-20-37-32(30)40)21-7-9-25(10-8-21)43-26-5-2-4-22(33)16-26/h2-10,16,20,23-24H,11-15,18-19H2,1H3,(H2,35,36,37)/b6-3+/t23-,24-/m1/s1
InChIKeyRJWPMECWJXCYAV-WZBMDJBFSA-N
MW581.65 g/mol
LogP4.53
Rot. Bonds8

About 4-amino-5-[4-(3-fluorophenoxy)phenyl]-7-[(3R)-1-[(E)-4-[methyl-[(3R)-oxolan-3-yl]amino]but-2-enoyl]pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidine-6-carbonitrile

4-amino-5-[4-(3-fluorophenoxy)phenyl]-7-[(3R)-1-[(E)-4-[methyl-[(3R)-oxolan-3-yl]amino]but-2-enoyl]pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidine-6-carbonitrile (PubChem CID 146319572) has the molecular formula C32H32FN7O3 and a molecular weight of 581.65 g/mol. Its IUPAC name is 4-amino-5-[4-(3-fluorophenoxy)phenyl]-7-[(3R)-1-[(E)-4-[methyl-[(3R)-oxolan-3-yl]amino]but-2-enoyl]pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidine-6-carbonitrile.

Molecular Properties

Compound Name4-amino-5-[4-(3-fluorophenoxy)phenyl]-7-[(3R)-1-[(E)-4-[methyl-[(3R)-oxolan-3-yl]amino]but-2-enoyl]pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidine-6-carbonitrile
PubChem CID146319572
Molecular FormulaC32H32FN7O3
Molecular Weight581.65 g/mol
Exact Mass581.26
IUPAC Name4-amino-5-[4-(3-fluorophenoxy)phenyl]-7-[(3R)-1-[(E)-4-[methyl-[(3R)-oxolan-3-yl]amino]but-2-enoyl]pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidine-6-carbonitrile
SMILESCN(C/C=C/C(=O)N1CC[C@@H](n2c(C#N)c(-c3ccc(Oc4cccc(F)c4)cc3)c3c(N)ncnc32)C1)[C@@H]1CCOC1
InChIInChI=1S/C32H32FN7O3/c1-38(24-12-15-42-19-24)13-3-6-28(41)39-14-11-23(18-39)40-27(17-34)29(30-31(35)36-20-37-32(30)40)21-7-9-25(10-8-21)43-26-5-2-4-22(33)16-26/h2-10,16,20,23-24H,11-15,18-19H2,1H3,(H2,35,36,37)/b6-3+/t23-,24-/m1/s1
InChIKeyRJWPMECWJXCYAV-WZBMDJBFSA-N
XLogP4.53
TPSA122.53 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.65
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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 4-amino-5-[4-(3-fluorophenoxy)phenyl]-7-[(3R)-1-[(E)-4-[methyl-[(3R)-oxolan-3-yl]amino]but-2-enoyl]pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidine-6-carbonitrile?
The IUPAC name of 4-amino-5-[4-(3-fluorophenoxy)phenyl]-7-[(3R)-1-[(E)-4-[methyl-[(3R)-oxolan-3-yl]amino]but-2-enoyl]pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidine-6-carbonitrile (CID 146319572) is 4-amino-5-[4-(3-fluorophenoxy)phenyl]-7-[(3R)-1-[(E)-4-[methyl-[(3R)-oxolan-3-yl]amino]but-2-enoyl]pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidine-6-carbonitrile.
What is the SMILES notation for 4-amino-5-[4-(3-fluorophenoxy)phenyl]-7-[(3R)-1-[(E)-4-[methyl-[(3R)-oxolan-3-yl]amino]but-2-enoyl]pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidine-6-carbonitrile?
The canonical SMILES for 4-amino-5-[4-(3-fluorophenoxy)phenyl]-7-[(3R)-1-[(E)-4-[methyl-[(3R)-oxolan-3-yl]amino]but-2-enoyl]pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidine-6-carbonitrile is CN(C/C=C/C(=O)N1CC[C@@H](n2c(C#N)c(-c3ccc(Oc4cccc(F)c4)cc3)c3c(N)ncnc32)C1)[C@@H]1CCOC1.
What is the InChIKey of 4-amino-5-[4-(3-fluorophenoxy)phenyl]-7-[(3R)-1-[(E)-4-[methyl-[(3R)-oxolan-3-yl]amino]but-2-enoyl]pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidine-6-carbonitrile?
The InChIKey is RJWPMECWJXCYAV-WZBMDJBFSA-N. The full InChI is InChI=1S/C32H32FN7O3/c1-38(24-12-15-42-19-24)13-3-6-28(41)39-14-11-23(18-39)40-27(17-34)29(30-31(35)36-20-37-32(30)40)21-7-9-25(10-8-21)43-26-5-2-4-22(33)16-26/h2-10,16,20,23-24H,11-15,18-19H2,1H3,(H2,35,36,37)/b6-3+/t23-,24-/m1/s1.
What are the key properties of 4-amino-5-[4-(3-fluorophenoxy)phenyl]-7-[(3R)-1-[(E)-4-[methyl-[(3R)-oxolan-3-yl]amino]but-2-enoyl]pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidine-6-carbonitrile?
4-amino-5-[4-(3-fluorophenoxy)phenyl]-7-[(3R)-1-[(E)-4-[methyl-[(3R)-oxolan-3-yl]amino]but-2-enoyl]pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidine-6-carbonitrile has a molecular weight of 581.65 g/mol, XLogP of 4.53, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-[4-(3-fluorophenoxy)phenyl]-7-[(3R)-1-[(E)-4-[methyl-[(3R)-oxolan-3-yl]amino]but-2-enoyl]pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidine-6-carbonitrile is sourced from PubChem (CID 146319572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).