cis-(1R,3S)-3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1-carbaldehyde

C12H12ClN3O — CID 167460884

IUPACcis-(1R,3S)-3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1-carbaldehyde
SMILESO=C[C@@H]1CC[C@H](n2ccc3c(Cl)ncnc32)C1
InChIInChI=1S/C12H12ClN3O/c13-11-10-3-4-16(12(10)15-7-14-11)9-2-1-8(5-9)6-17/h3-4,6-9H,1-2,5H2/t8-,9+/m1/s1
InChIKeyDBGSXJLVXUARDN-BDAKNGLRSA-N
MW249.70 g/mol
LogP2.62
Rot. Bonds2

About cis-(1R,3S)-3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1-carbaldehyde

cis-(1R,3S)-3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1-carbaldehyde (PubChem CID 167460884) has the molecular formula C12H12ClN3O and a molecular weight of 249.70 g/mol. Its IUPAC name is cis-(1R,3S)-3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1-carbaldehyde.

Molecular Properties

Compound Namecis-(1R,3S)-3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1-carbaldehyde
PubChem CID167460884
Molecular FormulaC12H12ClN3O
Molecular Weight249.70 g/mol
Exact Mass249.07
IUPAC Namecis-(1R,3S)-3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1-carbaldehyde
SMILESO=C[C@@H]1CC[C@H](n2ccc3c(Cl)ncnc32)C1
InChIInChI=1S/C12H12ClN3O/c13-11-10-3-4-16(12(10)15-7-14-11)9-2-1-8(5-9)6-17/h3-4,6-9H,1-2,5H2/t8-,9+/m1/s1
InChIKeyDBGSXJLVXUARDN-BDAKNGLRSA-N
XLogP2.62
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.70
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1-carbaldehyde?
The IUPAC name of cis-(1R,3S)-3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1-carbaldehyde (CID 167460884) is cis-(1R,3S)-3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1-carbaldehyde.
What is the SMILES notation for cis-(1R,3S)-3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1-carbaldehyde?
The canonical SMILES for cis-(1R,3S)-3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1-carbaldehyde is O=C[C@@H]1CC[C@H](n2ccc3c(Cl)ncnc32)C1.
What is the InChIKey of cis-(1R,3S)-3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1-carbaldehyde?
The InChIKey is DBGSXJLVXUARDN-BDAKNGLRSA-N. The full InChI is InChI=1S/C12H12ClN3O/c13-11-10-3-4-16(12(10)15-7-14-11)9-2-1-8(5-9)6-17/h3-4,6-9H,1-2,5H2/t8-,9+/m1/s1.
What are the key properties of cis-(1R,3S)-3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1-carbaldehyde?
cis-(1R,3S)-3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1-carbaldehyde has a molecular weight of 249.70 g/mol, XLogP of 2.62, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1-carbaldehyde is sourced from PubChem (CID 167460884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).