4-chloro-7-cyclopent-3-en-1-yl-2-methylpyrrolo[2,3-d]pyrimidine

C12H12ClN3 — CID 126562791

IUPAC4-chloro-7-cyclopent-3-en-1-yl-2-methylpyrrolo[2,3-d]pyrimidine
SMILESCc1nc(Cl)c2ccn(C3CC=CC3)c2n1
InChIInChI=1S/C12H12ClN3/c1-8-14-11(13)10-6-7-16(12(10)15-8)9-4-2-3-5-9/h2-3,6-7,9H,4-5H2,1H3
InChIKeyVUSDERWTIVHPTB-UHFFFAOYSA-N
MW233.70 g/mol
LogP3.28
Rot. Bonds1

About 4-chloro-7-cyclopent-3-en-1-yl-2-methylpyrrolo[2,3-d]pyrimidine

4-chloro-7-cyclopent-3-en-1-yl-2-methylpyrrolo[2,3-d]pyrimidine (PubChem CID 126562791) has the molecular formula C12H12ClN3 and a molecular weight of 233.70 g/mol. Its IUPAC name is 4-chloro-7-cyclopent-3-en-1-yl-2-methylpyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-chloro-7-cyclopent-3-en-1-yl-2-methylpyrrolo[2,3-d]pyrimidine
PubChem CID126562791
Molecular FormulaC12H12ClN3
Molecular Weight233.70 g/mol
Exact Mass233.07
IUPAC Name4-chloro-7-cyclopent-3-en-1-yl-2-methylpyrrolo[2,3-d]pyrimidine
SMILESCc1nc(Cl)c2ccn(C3CC=CC3)c2n1
InChIInChI=1S/C12H12ClN3/c1-8-14-11(13)10-6-7-16(12(10)15-8)9-4-2-3-5-9/h2-3,6-7,9H,4-5H2,1H3
InChIKeyVUSDERWTIVHPTB-UHFFFAOYSA-N
XLogP3.28
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.70
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-Methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 265827
4-Chloro-7-methyl-7H-pyrrolo[2,3-d]pyrimidine
CID 265829
2,4-Dichloro-7-methyl-7H-pyrrolo[2,3-d]pyrimidine
CID 25230953
4-Chloro-2-methyl-7H-pyrrolo[2,3-d]pyrimidine
CID 10920898
1-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-7-yl)ethanone
CID 373190
2-Chloro-7-methyl-7H-pyrrolo(2,3-d)pyrimidine
CID 57415888
4-chloro-2,7-dimethyl-7H-pyrrolo(2,3-d)pyrimidine
CID 73554641
2,4-Dichloro-5-iodo-7-methyl-7H-pyrrolo[2,3-d]pyrimidine
CID 89460082
4-chloro-7-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidine
CID 118274525
4-Chloro-5-iodo-2,7-dimethyl-7H-pyrrolo[2,3-d]pyrimidine
CID 118992935
4-chloro-7-(prop-2-yn-1-yl)-7H-pyrrolo[2,3-d]pyrimidine
CID 25141370
7-Ethyl-7h-pyrrolo[2,3-d]pyrimidin-4-amine
CID 267514

Frequently Asked Questions

What is the IUPAC name of 4-chloro-7-cyclopent-3-en-1-yl-2-methylpyrrolo[2,3-d]pyrimidine?
The IUPAC name of 4-chloro-7-cyclopent-3-en-1-yl-2-methylpyrrolo[2,3-d]pyrimidine (CID 126562791) is 4-chloro-7-cyclopent-3-en-1-yl-2-methylpyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 4-chloro-7-cyclopent-3-en-1-yl-2-methylpyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 4-chloro-7-cyclopent-3-en-1-yl-2-methylpyrrolo[2,3-d]pyrimidine is Cc1nc(Cl)c2ccn(C3CC=CC3)c2n1.
What is the InChIKey of 4-chloro-7-cyclopent-3-en-1-yl-2-methylpyrrolo[2,3-d]pyrimidine?
The InChIKey is VUSDERWTIVHPTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3/c1-8-14-11(13)10-6-7-16(12(10)15-8)9-4-2-3-5-9/h2-3,6-7,9H,4-5H2,1H3.
What are the key properties of 4-chloro-7-cyclopent-3-en-1-yl-2-methylpyrrolo[2,3-d]pyrimidine?
4-chloro-7-cyclopent-3-en-1-yl-2-methylpyrrolo[2,3-d]pyrimidine has a molecular weight of 233.70 g/mol, XLogP of 3.28, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-7-cyclopent-3-en-1-yl-2-methylpyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 126562791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).