(Z)-2-chloro-3-[4-(2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enamide

C13H15ClN4O2 — CID 118236852

IUPAC(Z)-2-chloro-3-[4-(2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enamide
SMILESCC(C)COc1ncnc2[nH]cc(/C=C(\Cl)C(N)=O)c12
InChIInChI=1S/C13H15ClN4O2/c1-7(2)5-20-13-10-8(3-9(14)11(15)19)4-16-12(10)17-6-18-13/h3-4,6-7H,5H2,1-2H3,(H2,15,19)(H,16,17,18)/b9-3-
InChIKeyYIGLAOIVUJQLRW-OQFOIZHKSA-N
MW294.74 g/mol
LogP2.06
Rot. Bonds5

About (Z)-2-chloro-3-[4-(2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enamide

(Z)-2-chloro-3-[4-(2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enamide (PubChem CID 118236852) has the molecular formula C13H15ClN4O2 and a molecular weight of 294.74 g/mol. Its IUPAC name is (Z)-2-chloro-3-[4-(2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-chloro-3-[4-(2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enamide
PubChem CID118236852
Molecular FormulaC13H15ClN4O2
Molecular Weight294.74 g/mol
Exact Mass294.09
IUPAC Name(Z)-2-chloro-3-[4-(2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enamide
SMILESCC(C)COc1ncnc2[nH]cc(/C=C(\Cl)C(N)=O)c12
InChIInChI=1S/C13H15ClN4O2/c1-7(2)5-20-13-10-8(3-9(14)11(15)19)4-16-12(10)17-6-18-13/h3-4,6-7H,5H2,1-2H3,(H2,15,19)(H,16,17,18)/b9-3-
InChIKeyYIGLAOIVUJQLRW-OQFOIZHKSA-N
XLogP2.06
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.74
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-isobutoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)acrylamide
CID 72725389
(E)-3-(4-(sec-butoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl)acrylamide
CID 73051743
(E)-3-(4-propan-2-yloxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)prop-2-enamide
CID 73051744
(E)-3-(4-propoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)prop-2-enamide
CID 73051904
(E)-3-[4-(2,2,2-trifluoroethoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enamide
CID 73051905
(E)-3-[4-(2,2-dimethylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enamide
CID 73051906
(E)-3-[4-(4,4-difluorocyclohexyl)oxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enamide
CID 73051907
(E)-3-(4-isobutoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-N-methylacrylamide
CID 73052064
(E)-N-ethyl-3-[4-(2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enamide
CID 73052065
(E)-N-cyclopropyl-3-[4-(2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enamide
CID 73052066
(E)-N,N-dimethyl-3-[4-(2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enamide
CID 73052067
(Z)-3-[4-(2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enenitrile
CID 73052068

Frequently Asked Questions

What is the IUPAC name of (Z)-2-chloro-3-[4-(2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enamide?
The IUPAC name of (Z)-2-chloro-3-[4-(2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enamide (CID 118236852) is (Z)-2-chloro-3-[4-(2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enamide.
What is the SMILES notation for (Z)-2-chloro-3-[4-(2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enamide?
The canonical SMILES for (Z)-2-chloro-3-[4-(2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enamide is CC(C)COc1ncnc2[nH]cc(/C=C(\Cl)C(N)=O)c12.
What is the InChIKey of (Z)-2-chloro-3-[4-(2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enamide?
The InChIKey is YIGLAOIVUJQLRW-OQFOIZHKSA-N. The full InChI is InChI=1S/C13H15ClN4O2/c1-7(2)5-20-13-10-8(3-9(14)11(15)19)4-16-12(10)17-6-18-13/h3-4,6-7H,5H2,1-2H3,(H2,15,19)(H,16,17,18)/b9-3-.
What are the key properties of (Z)-2-chloro-3-[4-(2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enamide?
(Z)-2-chloro-3-[4-(2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enamide has a molecular weight of 294.74 g/mol, XLogP of 2.06, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-chloro-3-[4-(2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enamide is sourced from PubChem (CID 118236852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).