4-chloro-5-(3-chloropropyl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine

C9H10Cl2N4 — CID 102311367

IUPAC4-chloro-5-(3-chloropropyl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine
SMILESNc1nc(Cl)c2c(CCCCl)c[nH]c2n1
InChIInChI=1S/C9H10Cl2N4/c10-3-1-2-5-4-13-8-6(5)7(11)14-9(12)15-8/h4H,1-3H2,(H3,12,13,14,15)
InChIKeyUNLDPZBACKLADO-UHFFFAOYSA-N
MW245.11 g/mol
LogP2.36
Rot. Bonds3

About 4-chloro-5-(3-chloropropyl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine

4-chloro-5-(3-chloropropyl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine (PubChem CID 102311367) has the molecular formula C9H10Cl2N4 and a molecular weight of 245.11 g/mol. Its IUPAC name is 4-chloro-5-(3-chloropropyl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine.

Molecular Properties

Compound Name4-chloro-5-(3-chloropropyl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine
PubChem CID102311367
Molecular FormulaC9H10Cl2N4
Molecular Weight245.11 g/mol
Exact Mass244.03
IUPAC Name4-chloro-5-(3-chloropropyl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine
SMILESNc1nc(Cl)c2c(CCCCl)c[nH]c2n1
InChIInChI=1S/C9H10Cl2N4/c10-3-1-2-5-4-13-8-6(5)7(11)14-9(12)15-8/h4H,1-3H2,(H3,12,13,14,15)
InChIKeyUNLDPZBACKLADO-UHFFFAOYSA-N
XLogP2.36
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.11
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-(3-chloropropyl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine?
The IUPAC name of 4-chloro-5-(3-chloropropyl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine (CID 102311367) is 4-chloro-5-(3-chloropropyl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine.
What is the SMILES notation for 4-chloro-5-(3-chloropropyl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine?
The canonical SMILES for 4-chloro-5-(3-chloropropyl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine is Nc1nc(Cl)c2c(CCCCl)c[nH]c2n1.
What is the InChIKey of 4-chloro-5-(3-chloropropyl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine?
The InChIKey is UNLDPZBACKLADO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10Cl2N4/c10-3-1-2-5-4-13-8-6(5)7(11)14-9(12)15-8/h4H,1-3H2,(H3,12,13,14,15).
What are the key properties of 4-chloro-5-(3-chloropropyl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine?
4-chloro-5-(3-chloropropyl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine has a molecular weight of 245.11 g/mol, XLogP of 2.36, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-(3-chloropropyl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine is sourced from PubChem (CID 102311367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).