1-[2-[[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]prop-2-en-1-one

C27H24ClN5O3 — CID 134282939

IUPAC1-[2-[[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCCC1CNc1ncnc2[nH]cc(C(=O)c3ccc(Oc4ccccc4)cc3Cl)c12
InChIInChI=1S/C27H24ClN5O3/c1-2-23(34)33-12-6-7-17(33)14-29-26-24-21(15-30-27(24)32-16-31-26)25(35)20-11-10-19(13-22(20)28)36-18-8-4-3-5-9-18/h2-5,8-11,13,15-17H,1,6-7,12,14H2,(H2,29,30,31,32)
InChIKeyLBAYNVWBJUCBJY-UHFFFAOYSA-N
MW501.97 g/mol
LogP5.22
Rot. Bonds8

About 1-[2-[[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]prop-2-en-1-one

1-[2-[[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 134282939) has the molecular formula C27H24ClN5O3 and a molecular weight of 501.97 g/mol. Its IUPAC name is 1-[2-[[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[2-[[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID134282939
Molecular FormulaC27H24ClN5O3
Molecular Weight501.97 g/mol
Exact Mass501.16
IUPAC Name1-[2-[[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCCC1CNc1ncnc2[nH]cc(C(=O)c3ccc(Oc4ccccc4)cc3Cl)c12
InChIInChI=1S/C27H24ClN5O3/c1-2-23(34)33-12-6-7-17(33)14-29-26-24-21(15-30-27(24)32-16-31-26)25(35)20-11-10-19(13-22(20)28)36-18-8-4-3-5-9-18/h2-5,8-11,13,15-17H,1,6-7,12,14H2,(H2,29,30,31,32)
InChIKeyLBAYNVWBJUCBJY-UHFFFAOYSA-N
XLogP5.22
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.97
LogP ≤ 55.22
H-Bond Donors ≤ 52
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 1-[2-[[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[2-[[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]prop-2-en-1-one (CID 134282939) is 1-[2-[[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[2-[[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[2-[[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCCC1CNc1ncnc2[nH]cc(C(=O)c3ccc(Oc4ccccc4)cc3Cl)c12.
What is the InChIKey of 1-[2-[[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is LBAYNVWBJUCBJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClN5O3/c1-2-23(34)33-12-6-7-17(33)14-29-26-24-21(15-30-27(24)32-16-31-26)25(35)20-11-10-19(13-22(20)28)36-18-8-4-3-5-9-18/h2-5,8-11,13,15-17H,1,6-7,12,14H2,(H2,29,30,31,32).
What are the key properties of 1-[2-[[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]prop-2-en-1-one?
1-[2-[[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 501.97 g/mol, XLogP of 5.22, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 134282939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).