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

C30H30ClFN6O2 — CID 90150532

IUPAC(E)-1-[3-[4-amino-6-chloro-5-[4-(3-fluorophenoxy)phenyl]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(Cl)c(-c3ccc(Oc4cccc(F)c4)cc3)c3c(N)ncnc32)C1)C1CC1
InChIInChI=1S/C30H30ClFN6O2/c1-36(21-9-10-21)14-3-6-25(39)37-15-13-22(17-37)38-28(31)26(27-29(33)34-18-35-30(27)38)19-7-11-23(12-8-19)40-24-5-2-4-20(32)16-24/h2-8,11-12,16,18,21-22H,9-10,13-15,17H2,1H3,(H2,33,34,35)/b6-3+
InChIKeyVSDRHSFHCYOVLX-ZZXKWVIFSA-N
MW561.06 g/mol
LogP5.69
Rot. Bonds8

About (E)-1-[3-[4-amino-6-chloro-5-[4-(3-fluorophenoxy)phenyl]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-chloro-5-[4-(3-fluorophenoxy)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one (PubChem CID 90150532) has the molecular formula C30H30ClFN6O2 and a molecular weight of 561.06 g/mol. Its IUPAC name is (E)-1-[3-[4-amino-6-chloro-5-[4-(3-fluorophenoxy)phenyl]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-chloro-5-[4-(3-fluorophenoxy)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one
PubChem CID90150532
Molecular FormulaC30H30ClFN6O2
Molecular Weight561.06 g/mol
Exact Mass560.21
IUPAC Name(E)-1-[3-[4-amino-6-chloro-5-[4-(3-fluorophenoxy)phenyl]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(Cl)c(-c3ccc(Oc4cccc(F)c4)cc3)c3c(N)ncnc32)C1)C1CC1
InChIInChI=1S/C30H30ClFN6O2/c1-36(21-9-10-21)14-3-6-25(39)37-15-13-22(17-37)38-28(31)26(27-29(33)34-18-35-30(27)38)19-7-11-23(12-8-19)40-24-5-2-4-20(32)16-24/h2-8,11-12,16,18,21-22H,9-10,13-15,17H2,1H3,(H2,33,34,35)/b6-3+
InChIKeyVSDRHSFHCYOVLX-ZZXKWVIFSA-N
XLogP5.69
TPSA89.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.06
LogP ≤ 55.69
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-chloro-5-[4-(3-fluorophenoxy)phenyl]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-chloro-5-[4-(3-fluorophenoxy)phenyl]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-chloro-5-[4-(3-fluorophenoxy)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one (CID 90150532) is (E)-1-[3-[4-amino-6-chloro-5-[4-(3-fluorophenoxy)phenyl]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-chloro-5-[4-(3-fluorophenoxy)phenyl]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-chloro-5-[4-(3-fluorophenoxy)phenyl]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(Cl)c(-c3ccc(Oc4cccc(F)c4)cc3)c3c(N)ncnc32)C1)C1CC1.
What is the InChIKey of (E)-1-[3-[4-amino-6-chloro-5-[4-(3-fluorophenoxy)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one?
The InChIKey is VSDRHSFHCYOVLX-ZZXKWVIFSA-N. The full InChI is InChI=1S/C30H30ClFN6O2/c1-36(21-9-10-21)14-3-6-25(39)37-15-13-22(17-37)38-28(31)26(27-29(33)34-18-35-30(27)38)19-7-11-23(12-8-19)40-24-5-2-4-20(32)16-24/h2-8,11-12,16,18,21-22H,9-10,13-15,17H2,1H3,(H2,33,34,35)/b6-3+.
What are the key properties of (E)-1-[3-[4-amino-6-chloro-5-[4-(3-fluorophenoxy)phenyl]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-chloro-5-[4-(3-fluorophenoxy)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one has a molecular weight of 561.06 g/mol, XLogP of 5.69, 8 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-chloro-5-[4-(3-fluorophenoxy)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one is sourced from PubChem (CID 90150532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).