2-[(2R)-1-(4-chloropyrido[3,2-d]pyrimidin-6-yl)pyrrolidin-2-yl]-4-fluorophenol

C17H14ClFN4O — CID 146196767

IUPAC2-[(2R)-1-(4-chloropyrido[3,2-d]pyrimidin-6-yl)pyrrolidin-2-yl]-4-fluorophenol
SMILESOc1ccc(F)cc1[C@H]1CCCN1c1ccc2ncnc(Cl)c2n1
InChIInChI=1S/C17H14ClFN4O/c18-17-16-12(20-9-21-17)4-6-15(22-16)23-7-1-2-13(23)11-8-10(19)3-5-14(11)24/h3-6,8-9,13,24H,1-2,7H2/t13-/m1/s1
InChIKeyKFRIIXDJSCHVAY-CYBMUJFWSA-N
MW344.78 g/mol
LogP3.86
Rot. Bonds2

About 2-[(2R)-1-(4-chloropyrido[3,2-d]pyrimidin-6-yl)pyrrolidin-2-yl]-4-fluorophenol

2-[(2R)-1-(4-chloropyrido[3,2-d]pyrimidin-6-yl)pyrrolidin-2-yl]-4-fluorophenol (PubChem CID 146196767) has the molecular formula C17H14ClFN4O and a molecular weight of 344.78 g/mol. Its IUPAC name is 2-[(2R)-1-(4-chloropyrido[3,2-d]pyrimidin-6-yl)pyrrolidin-2-yl]-4-fluorophenol.

Molecular Properties

Compound Name2-[(2R)-1-(4-chloropyrido[3,2-d]pyrimidin-6-yl)pyrrolidin-2-yl]-4-fluorophenol
PubChem CID146196767
Molecular FormulaC17H14ClFN4O
Molecular Weight344.78 g/mol
Exact Mass344.08
IUPAC Name2-[(2R)-1-(4-chloropyrido[3,2-d]pyrimidin-6-yl)pyrrolidin-2-yl]-4-fluorophenol
SMILESOc1ccc(F)cc1[C@H]1CCCN1c1ccc2ncnc(Cl)c2n1
InChIInChI=1S/C17H14ClFN4O/c18-17-16-12(20-9-21-17)4-6-15(22-16)23-7-1-2-13(23)11-8-10(19)3-5-14(11)24/h3-6,8-9,13,24H,1-2,7H2/t13-/m1/s1
InChIKeyKFRIIXDJSCHVAY-CYBMUJFWSA-N
XLogP3.86
TPSA62.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.78
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-1-(4-chloropyrido[3,2-d]pyrimidin-6-yl)pyrrolidin-2-yl]-4-fluorophenol?
The IUPAC name of 2-[(2R)-1-(4-chloropyrido[3,2-d]pyrimidin-6-yl)pyrrolidin-2-yl]-4-fluorophenol (CID 146196767) is 2-[(2R)-1-(4-chloropyrido[3,2-d]pyrimidin-6-yl)pyrrolidin-2-yl]-4-fluorophenol.
What is the SMILES notation for 2-[(2R)-1-(4-chloropyrido[3,2-d]pyrimidin-6-yl)pyrrolidin-2-yl]-4-fluorophenol?
The canonical SMILES for 2-[(2R)-1-(4-chloropyrido[3,2-d]pyrimidin-6-yl)pyrrolidin-2-yl]-4-fluorophenol is Oc1ccc(F)cc1[C@H]1CCCN1c1ccc2ncnc(Cl)c2n1.
What is the InChIKey of 2-[(2R)-1-(4-chloropyrido[3,2-d]pyrimidin-6-yl)pyrrolidin-2-yl]-4-fluorophenol?
The InChIKey is KFRIIXDJSCHVAY-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H14ClFN4O/c18-17-16-12(20-9-21-17)4-6-15(22-16)23-7-1-2-13(23)11-8-10(19)3-5-14(11)24/h3-6,8-9,13,24H,1-2,7H2/t13-/m1/s1.
What are the key properties of 2-[(2R)-1-(4-chloropyrido[3,2-d]pyrimidin-6-yl)pyrrolidin-2-yl]-4-fluorophenol?
2-[(2R)-1-(4-chloropyrido[3,2-d]pyrimidin-6-yl)pyrrolidin-2-yl]-4-fluorophenol has a molecular weight of 344.78 g/mol, XLogP of 3.86, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-1-(4-chloropyrido[3,2-d]pyrimidin-6-yl)pyrrolidin-2-yl]-4-fluorophenol is sourced from PubChem (CID 146196767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).