2-(2-chloro-4-pyridinyl)-4-(4,4-difluoropiperidin-1-yl)-5-methoxypyrido[3,4-d]pyrimidine

C18H16ClF2N5O — CID 86716768

IUPAC2-(2-chloro-4-pyridinyl)-4-(4,4-difluoropiperidin-1-yl)-5-methoxypyrido[3,4-d]pyrimidine
SMILESCOc1cncc2nc(-c3ccnc(Cl)c3)nc(N3CCC(F)(F)CC3)c12
InChIInChI=1S/C18H16ClF2N5O/c1-27-13-10-22-9-12-15(13)17(26-6-3-18(20,21)4-7-26)25-16(24-12)11-2-5-23-14(19)8-11/h2,5,8-10H,3-4,6-7H2,1H3
InChIKeyGFPIFIMCKXKKRU-UHFFFAOYSA-N
MW391.81 g/mol
LogP3.98
Rot. Bonds3

About 2-(2-chloro-4-pyridinyl)-4-(4,4-difluoropiperidin-1-yl)-5-methoxypyrido[3,4-d]pyrimidine

2-(2-chloro-4-pyridinyl)-4-(4,4-difluoropiperidin-1-yl)-5-methoxypyrido[3,4-d]pyrimidine (PubChem CID 86716768) has the molecular formula C18H16ClF2N5O and a molecular weight of 391.81 g/mol. Its IUPAC name is 2-(2-chloro-4-pyridinyl)-4-(4,4-difluoropiperidin-1-yl)-5-methoxypyrido[3,4-d]pyrimidine.

Molecular Properties

Compound Name2-(2-chloro-4-pyridinyl)-4-(4,4-difluoropiperidin-1-yl)-5-methoxypyrido[3,4-d]pyrimidine
PubChem CID86716768
Molecular FormulaC18H16ClF2N5O
Molecular Weight391.81 g/mol
Exact Mass391.10
IUPAC Name2-(2-chloro-4-pyridinyl)-4-(4,4-difluoropiperidin-1-yl)-5-methoxypyrido[3,4-d]pyrimidine
SMILESCOc1cncc2nc(-c3ccnc(Cl)c3)nc(N3CCC(F)(F)CC3)c12
InChIInChI=1S/C18H16ClF2N5O/c1-27-13-10-22-9-12-15(13)17(26-6-3-18(20,21)4-7-26)25-16(24-12)11-2-5-23-14(19)8-11/h2,5,8-10H,3-4,6-7H2,1H3
InChIKeyGFPIFIMCKXKKRU-UHFFFAOYSA-N
XLogP3.98
TPSA64.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.81
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4-pyridinyl)-4-(4,4-difluoropiperidin-1-yl)-5-methoxypyrido[3,4-d]pyrimidine?
The IUPAC name of 2-(2-chloro-4-pyridinyl)-4-(4,4-difluoropiperidin-1-yl)-5-methoxypyrido[3,4-d]pyrimidine (CID 86716768) is 2-(2-chloro-4-pyridinyl)-4-(4,4-difluoropiperidin-1-yl)-5-methoxypyrido[3,4-d]pyrimidine.
What is the SMILES notation for 2-(2-chloro-4-pyridinyl)-4-(4,4-difluoropiperidin-1-yl)-5-methoxypyrido[3,4-d]pyrimidine?
The canonical SMILES for 2-(2-chloro-4-pyridinyl)-4-(4,4-difluoropiperidin-1-yl)-5-methoxypyrido[3,4-d]pyrimidine is COc1cncc2nc(-c3ccnc(Cl)c3)nc(N3CCC(F)(F)CC3)c12.
What is the InChIKey of 2-(2-chloro-4-pyridinyl)-4-(4,4-difluoropiperidin-1-yl)-5-methoxypyrido[3,4-d]pyrimidine?
The InChIKey is GFPIFIMCKXKKRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClF2N5O/c1-27-13-10-22-9-12-15(13)17(26-6-3-18(20,21)4-7-26)25-16(24-12)11-2-5-23-14(19)8-11/h2,5,8-10H,3-4,6-7H2,1H3.
What are the key properties of 2-(2-chloro-4-pyridinyl)-4-(4,4-difluoropiperidin-1-yl)-5-methoxypyrido[3,4-d]pyrimidine?
2-(2-chloro-4-pyridinyl)-4-(4,4-difluoropiperidin-1-yl)-5-methoxypyrido[3,4-d]pyrimidine has a molecular weight of 391.81 g/mol, XLogP of 3.98, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4-pyridinyl)-4-(4,4-difluoropiperidin-1-yl)-5-methoxypyrido[3,4-d]pyrimidine is sourced from PubChem (CID 86716768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).