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

C20H20ClFN4O2 — CID 158107229

IUPAC2-chloro-4-[(3R)-3-[(4-fluorophenoxy)methyl]piperidin-1-yl]-5-methoxypyrido[3,4-d]pyrimidine
SMILESCOc1cncc2nc(Cl)nc(N3CCC[C@@H](COc4ccc(F)cc4)C3)c12
InChIInChI=1S/C20H20ClFN4O2/c1-27-17-10-23-9-16-18(17)19(25-20(21)24-16)26-8-2-3-13(11-26)12-28-15-6-4-14(22)5-7-15/h4-7,9-10,13H,2-3,8,11-12H2,1H3/t13-/m1/s1
InChIKeyJHZKWGKVAUFQFB-CYBMUJFWSA-N
MW402.86 g/mol
LogP4.12
Rot. Bonds5

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

2-chloro-4-[(3R)-3-[(4-fluorophenoxy)methyl]piperidin-1-yl]-5-methoxypyrido[3,4-d]pyrimidine (PubChem CID 158107229) has the molecular formula C20H20ClFN4O2 and a molecular weight of 402.86 g/mol. Its IUPAC name is 2-chloro-4-[(3R)-3-[(4-fluorophenoxy)methyl]piperidin-1-yl]-5-methoxypyrido[3,4-d]pyrimidine.

Molecular Properties

Compound Name2-chloro-4-[(3R)-3-[(4-fluorophenoxy)methyl]piperidin-1-yl]-5-methoxypyrido[3,4-d]pyrimidine
PubChem CID158107229
Molecular FormulaC20H20ClFN4O2
Molecular Weight402.86 g/mol
Exact Mass402.13
IUPAC Name2-chloro-4-[(3R)-3-[(4-fluorophenoxy)methyl]piperidin-1-yl]-5-methoxypyrido[3,4-d]pyrimidine
SMILESCOc1cncc2nc(Cl)nc(N3CCC[C@@H](COc4ccc(F)cc4)C3)c12
InChIInChI=1S/C20H20ClFN4O2/c1-27-17-10-23-9-16-18(17)19(25-20(21)24-16)26-8-2-3-13(11-26)12-28-15-6-4-14(22)5-7-15/h4-7,9-10,13H,2-3,8,11-12H2,1H3/t13-/m1/s1
InChIKeyJHZKWGKVAUFQFB-CYBMUJFWSA-N
XLogP4.12
TPSA60.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.86
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 56648951
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CID 134611709
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CID 164611321
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CID 166629066
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CID 45488325
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CID 2999577
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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(3R)-3-[(4-fluorophenoxy)methyl]piperidin-1-yl]-5-methoxypyrido[3,4-d]pyrimidine?
The IUPAC name of 2-chloro-4-[(3R)-3-[(4-fluorophenoxy)methyl]piperidin-1-yl]-5-methoxypyrido[3,4-d]pyrimidine (CID 158107229) is 2-chloro-4-[(3R)-3-[(4-fluorophenoxy)methyl]piperidin-1-yl]-5-methoxypyrido[3,4-d]pyrimidine.
What is the SMILES notation for 2-chloro-4-[(3R)-3-[(4-fluorophenoxy)methyl]piperidin-1-yl]-5-methoxypyrido[3,4-d]pyrimidine?
The canonical SMILES for 2-chloro-4-[(3R)-3-[(4-fluorophenoxy)methyl]piperidin-1-yl]-5-methoxypyrido[3,4-d]pyrimidine is COc1cncc2nc(Cl)nc(N3CCC[C@@H](COc4ccc(F)cc4)C3)c12.
What is the InChIKey of 2-chloro-4-[(3R)-3-[(4-fluorophenoxy)methyl]piperidin-1-yl]-5-methoxypyrido[3,4-d]pyrimidine?
The InChIKey is JHZKWGKVAUFQFB-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H20ClFN4O2/c1-27-17-10-23-9-16-18(17)19(25-20(21)24-16)26-8-2-3-13(11-26)12-28-15-6-4-14(22)5-7-15/h4-7,9-10,13H,2-3,8,11-12H2,1H3/t13-/m1/s1.
What are the key properties of 2-chloro-4-[(3R)-3-[(4-fluorophenoxy)methyl]piperidin-1-yl]-5-methoxypyrido[3,4-d]pyrimidine?
2-chloro-4-[(3R)-3-[(4-fluorophenoxy)methyl]piperidin-1-yl]-5-methoxypyrido[3,4-d]pyrimidine has a molecular weight of 402.86 g/mol, XLogP of 4.12, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(3R)-3-[(4-fluorophenoxy)methyl]piperidin-1-yl]-5-methoxypyrido[3,4-d]pyrimidine is sourced from PubChem (CID 158107229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).