2-chloro-4-[(3R)-3-[(4-fluorophenoxy)methyl]piperazin-1-yl]-5-methoxypyrido[3,4-d]pyrimidine

C19H19ClFN5O2 — CID 90100358

IUPAC2-chloro-4-[(3R)-3-[(4-fluorophenoxy)methyl]piperazin-1-yl]-5-methoxypyrido[3,4-d]pyrimidine
SMILESCOc1cncc2nc(Cl)nc(N3CCN[C@@H](COc4ccc(F)cc4)C3)c12
InChIInChI=1S/C19H19ClFN5O2/c1-27-16-9-22-8-15-17(16)18(25-19(20)24-15)26-7-6-23-13(10-26)11-28-14-4-2-12(21)3-5-14/h2-5,8-9,13,23H,6-7,10-11H2,1H3/t13-/m1/s1
InChIKeyAIQTXHDWILSSLH-CYBMUJFWSA-N
MW403.85 g/mol
LogP2.68
Rot. Bonds5

About 2-chloro-4-[(3R)-3-[(4-fluorophenoxy)methyl]piperazin-1-yl]-5-methoxypyrido[3,4-d]pyrimidine

2-chloro-4-[(3R)-3-[(4-fluorophenoxy)methyl]piperazin-1-yl]-5-methoxypyrido[3,4-d]pyrimidine (PubChem CID 90100358) has the molecular formula C19H19ClFN5O2 and a molecular weight of 403.85 g/mol. Its IUPAC name is 2-chloro-4-[(3R)-3-[(4-fluorophenoxy)methyl]piperazin-1-yl]-5-methoxypyrido[3,4-d]pyrimidine.

Molecular Properties

Compound Name2-chloro-4-[(3R)-3-[(4-fluorophenoxy)methyl]piperazin-1-yl]-5-methoxypyrido[3,4-d]pyrimidine
PubChem CID90100358
Molecular FormulaC19H19ClFN5O2
Molecular Weight403.85 g/mol
Exact Mass403.12
IUPAC Name2-chloro-4-[(3R)-3-[(4-fluorophenoxy)methyl]piperazin-1-yl]-5-methoxypyrido[3,4-d]pyrimidine
SMILESCOc1cncc2nc(Cl)nc(N3CCN[C@@H](COc4ccc(F)cc4)C3)c12
InChIInChI=1S/C19H19ClFN5O2/c1-27-16-9-22-8-15-17(16)18(25-19(20)24-15)26-7-6-23-13(10-26)11-28-14-4-2-12(21)3-5-14/h2-5,8-9,13,23H,6-7,10-11H2,1H3/t13-/m1/s1
InChIKeyAIQTXHDWILSSLH-CYBMUJFWSA-N
XLogP2.68
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.85
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(3R)-3-[(4-fluorophenoxy)methyl]piperazin-1-yl]-5-methoxypyrido[3,4-d]pyrimidine?
The IUPAC name of 2-chloro-4-[(3R)-3-[(4-fluorophenoxy)methyl]piperazin-1-yl]-5-methoxypyrido[3,4-d]pyrimidine (CID 90100358) is 2-chloro-4-[(3R)-3-[(4-fluorophenoxy)methyl]piperazin-1-yl]-5-methoxypyrido[3,4-d]pyrimidine.
What is the SMILES notation for 2-chloro-4-[(3R)-3-[(4-fluorophenoxy)methyl]piperazin-1-yl]-5-methoxypyrido[3,4-d]pyrimidine?
The canonical SMILES for 2-chloro-4-[(3R)-3-[(4-fluorophenoxy)methyl]piperazin-1-yl]-5-methoxypyrido[3,4-d]pyrimidine is COc1cncc2nc(Cl)nc(N3CCN[C@@H](COc4ccc(F)cc4)C3)c12.
What is the InChIKey of 2-chloro-4-[(3R)-3-[(4-fluorophenoxy)methyl]piperazin-1-yl]-5-methoxypyrido[3,4-d]pyrimidine?
The InChIKey is AIQTXHDWILSSLH-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H19ClFN5O2/c1-27-16-9-22-8-15-17(16)18(25-19(20)24-15)26-7-6-23-13(10-26)11-28-14-4-2-12(21)3-5-14/h2-5,8-9,13,23H,6-7,10-11H2,1H3/t13-/m1/s1.
What are the key properties of 2-chloro-4-[(3R)-3-[(4-fluorophenoxy)methyl]piperazin-1-yl]-5-methoxypyrido[3,4-d]pyrimidine?
2-chloro-4-[(3R)-3-[(4-fluorophenoxy)methyl]piperazin-1-yl]-5-methoxypyrido[3,4-d]pyrimidine has a molecular weight of 403.85 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(3R)-3-[(4-fluorophenoxy)methyl]piperazin-1-yl]-5-methoxypyrido[3,4-d]pyrimidine is sourced from PubChem (CID 90100358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).