6-[4-(chloromethyl)phenyl]-N-(2-methoxy-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine

C19H16ClN5O — CID 69182275

IUPAC6-[4-(chloromethyl)phenyl]-N-(2-methoxy-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCOc1cc(Nc2ncnc3[nH]c(-c4ccc(CCl)cc4)cc23)ccn1
InChIInChI=1S/C19H16ClN5O/c1-26-17-8-14(6-7-21-17)24-18-15-9-16(25-19(15)23-11-22-18)13-4-2-12(10-20)3-5-13/h2-9,11H,10H2,1H3,(H2,21,22,23,24,25)
InChIKeyCMCXOUFGXWFMIU-UHFFFAOYSA-N
MW365.82 g/mol
LogP4.51
Rot. Bonds5

About 6-[4-(chloromethyl)phenyl]-N-(2-methoxy-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine

6-[4-(chloromethyl)phenyl]-N-(2-methoxy-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 69182275) has the molecular formula C19H16ClN5O and a molecular weight of 365.82 g/mol. Its IUPAC name is 6-[4-(chloromethyl)phenyl]-N-(2-methoxy-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name6-[4-(chloromethyl)phenyl]-N-(2-methoxy-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID69182275
Molecular FormulaC19H16ClN5O
Molecular Weight365.82 g/mol
Exact Mass365.10
IUPAC Name6-[4-(chloromethyl)phenyl]-N-(2-methoxy-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCOc1cc(Nc2ncnc3[nH]c(-c4ccc(CCl)cc4)cc23)ccn1
InChIInChI=1S/C19H16ClN5O/c1-26-17-8-14(6-7-21-17)24-18-15-9-16(25-19(15)23-11-22-18)13-4-2-12(10-20)3-5-13/h2-9,11H,10H2,1H3,(H2,21,22,23,24,25)
InChIKeyCMCXOUFGXWFMIU-UHFFFAOYSA-N
XLogP4.51
TPSA75.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.82
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 6-[4-(chloromethyl)phenyl]-N-(2-methoxy-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 6-[4-(chloromethyl)phenyl]-N-(2-methoxy-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine (CID 69182275) is 6-[4-(chloromethyl)phenyl]-N-(2-methoxy-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 6-[4-(chloromethyl)phenyl]-N-(2-methoxy-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 6-[4-(chloromethyl)phenyl]-N-(2-methoxy-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine is COc1cc(Nc2ncnc3[nH]c(-c4ccc(CCl)cc4)cc23)ccn1.
What is the InChIKey of 6-[4-(chloromethyl)phenyl]-N-(2-methoxy-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is CMCXOUFGXWFMIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN5O/c1-26-17-8-14(6-7-21-17)24-18-15-9-16(25-19(15)23-11-22-18)13-4-2-12(10-20)3-5-13/h2-9,11H,10H2,1H3,(H2,21,22,23,24,25).
What are the key properties of 6-[4-(chloromethyl)phenyl]-N-(2-methoxy-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
6-[4-(chloromethyl)phenyl]-N-(2-methoxy-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 365.82 g/mol, XLogP of 4.51, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(chloromethyl)phenyl]-N-(2-methoxy-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 69182275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).