4-chloro-7H-pyrrolo[2,3-d]pyrimidin-2-amine

C6H5ClN4 — CID 5324413

IUPAC4-chloro-7H-pyrrolo[2,3-d]pyrimidin-2-amine
SMILESNc1nc(Cl)c2cc[nH]c2n1
InChIInChI=1S/C6H5ClN4/c7-4-3-1-2-9-5(3)11-6(8)10-4/h1-2H,(H3,8,9,10,11)
InChIKeyVIVLSUIQHWGALQ-UHFFFAOYSA-N
MW168.59 g/mol
LogP1.19
Rot. Bonds

About 4-chloro-7H-pyrrolo[2,3-d]pyrimidin-2-amine

4-chloro-7H-pyrrolo[2,3-d]pyrimidin-2-amine (PubChem CID 5324413) has the molecular formula C6H5ClN4 and a molecular weight of 168.59 g/mol. Its IUPAC name is 4-chloro-7H-pyrrolo[2,3-d]pyrimidin-2-amine.

Molecular Properties

Compound Name4-chloro-7H-pyrrolo[2,3-d]pyrimidin-2-amine
PubChem CID5324413
Molecular FormulaC6H5ClN4
Molecular Weight168.59 g/mol
Exact Mass168.02
IUPAC Name4-chloro-7H-pyrrolo[2,3-d]pyrimidin-2-amine
SMILESNc1nc(Cl)c2cc[nH]c2n1
InChIInChI=1S/C6H5ClN4/c7-4-3-1-2-9-5(3)11-6(8)10-4/h1-2H,(H3,8,9,10,11)
InChIKeyVIVLSUIQHWGALQ-UHFFFAOYSA-N
XLogP1.19
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.59
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-7H-pyrrolo[2,3-d]pyrimidin-2-amine?
The IUPAC name of 4-chloro-7H-pyrrolo[2,3-d]pyrimidin-2-amine (CID 5324413) is 4-chloro-7H-pyrrolo[2,3-d]pyrimidin-2-amine.
What is the SMILES notation for 4-chloro-7H-pyrrolo[2,3-d]pyrimidin-2-amine?
The canonical SMILES for 4-chloro-7H-pyrrolo[2,3-d]pyrimidin-2-amine is Nc1nc(Cl)c2cc[nH]c2n1.
What is the InChIKey of 4-chloro-7H-pyrrolo[2,3-d]pyrimidin-2-amine?
The InChIKey is VIVLSUIQHWGALQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5ClN4/c7-4-3-1-2-9-5(3)11-6(8)10-4/h1-2H,(H3,8,9,10,11).
What are the key properties of 4-chloro-7H-pyrrolo[2,3-d]pyrimidin-2-amine?
4-chloro-7H-pyrrolo[2,3-d]pyrimidin-2-amine has a molecular weight of 168.59 g/mol, XLogP of 1.19, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-7H-pyrrolo[2,3-d]pyrimidin-2-amine is sourced from PubChem (CID 5324413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).