4-chloro-7-[(5E)-6-methylocta-5,7-dien-4-yl]pyrrolo[2,3-d]pyrimidine

C15H18ClN3 — CID 138748128

IUPAC4-chloro-7-[(5E)-6-methylocta-5,7-dien-4-yl]pyrrolo[2,3-d]pyrimidine
SMILESC=C/C(C)=C/C(CCC)n1ccc2c(Cl)ncnc21
InChIInChI=1S/C15H18ClN3/c1-4-6-12(9-11(3)5-2)19-8-7-13-14(16)17-10-18-15(13)19/h5,7-10,12H,2,4,6H2,1,3H3/b11-9+
InChIKeyFIEBVWDVLRTYHM-PKNBQFBNSA-N
MW275.78 g/mol
LogP4.56
Rot. Bonds5

About 4-chloro-7-[(5E)-6-methylocta-5,7-dien-4-yl]pyrrolo[2,3-d]pyrimidine

4-chloro-7-[(5E)-6-methylocta-5,7-dien-4-yl]pyrrolo[2,3-d]pyrimidine (PubChem CID 138748128) has the molecular formula C15H18ClN3 and a molecular weight of 275.78 g/mol. Its IUPAC name is 4-chloro-7-[(5E)-6-methylocta-5,7-dien-4-yl]pyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-chloro-7-[(5E)-6-methylocta-5,7-dien-4-yl]pyrrolo[2,3-d]pyrimidine
PubChem CID138748128
Molecular FormulaC15H18ClN3
Molecular Weight275.78 g/mol
Exact Mass275.12
IUPAC Name4-chloro-7-[(5E)-6-methylocta-5,7-dien-4-yl]pyrrolo[2,3-d]pyrimidine
SMILESC=C/C(C)=C/C(CCC)n1ccc2c(Cl)ncnc21
InChIInChI=1S/C15H18ClN3/c1-4-6-12(9-11(3)5-2)19-8-7-13-14(16)17-10-18-15(13)19/h5,7-10,12H,2,4,6H2,1,3H3/b11-9+
InChIKeyFIEBVWDVLRTYHM-PKNBQFBNSA-N
XLogP4.56
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.78
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-7-[(5E)-6-methylocta-5,7-dien-4-yl]pyrrolo[2,3-d]pyrimidine?
The IUPAC name of 4-chloro-7-[(5E)-6-methylocta-5,7-dien-4-yl]pyrrolo[2,3-d]pyrimidine (CID 138748128) is 4-chloro-7-[(5E)-6-methylocta-5,7-dien-4-yl]pyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 4-chloro-7-[(5E)-6-methylocta-5,7-dien-4-yl]pyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 4-chloro-7-[(5E)-6-methylocta-5,7-dien-4-yl]pyrrolo[2,3-d]pyrimidine is C=C/C(C)=C/C(CCC)n1ccc2c(Cl)ncnc21.
What is the InChIKey of 4-chloro-7-[(5E)-6-methylocta-5,7-dien-4-yl]pyrrolo[2,3-d]pyrimidine?
The InChIKey is FIEBVWDVLRTYHM-PKNBQFBNSA-N. The full InChI is InChI=1S/C15H18ClN3/c1-4-6-12(9-11(3)5-2)19-8-7-13-14(16)17-10-18-15(13)19/h5,7-10,12H,2,4,6H2,1,3H3/b11-9+.
What are the key properties of 4-chloro-7-[(5E)-6-methylocta-5,7-dien-4-yl]pyrrolo[2,3-d]pyrimidine?
4-chloro-7-[(5E)-6-methylocta-5,7-dien-4-yl]pyrrolo[2,3-d]pyrimidine has a molecular weight of 275.78 g/mol, XLogP of 4.56, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-7-[(5E)-6-methylocta-5,7-dien-4-yl]pyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 138748128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).