2,7-dichloro-8-fluoro-4-[(3R)-3-methyl-3-(oxan-2-yloxy)piperidin-1-yl]pyrido[4,3-d]pyrimidine

C18H21Cl2FN4O2 — CID 164534461

IUPAC2,7-dichloro-8-fluoro-4-[(3R)-3-methyl-3-(oxan-2-yloxy)piperidin-1-yl]pyrido[4,3-d]pyrimidine
SMILESC[C@@]1(OC2CCCCO2)CCCN(c2nc(Cl)nc3c(F)c(Cl)ncc23)C1
InChIInChI=1S/C18H21Cl2FN4O2/c1-18(27-12-5-2-3-8-26-12)6-4-7-25(10-18)16-11-9-22-15(19)13(21)14(11)23-17(20)24-16/h9,12H,2-8,10H2,1H3/t12?,18-/m1/s1
InChIKeyKREXSUOQHVPYNN-VMHBGOFLSA-N
MW415.30 g/mol
LogP4.37
Rot. Bonds3

About 2,7-dichloro-8-fluoro-4-[(3R)-3-methyl-3-(oxan-2-yloxy)piperidin-1-yl]pyrido[4,3-d]pyrimidine

2,7-dichloro-8-fluoro-4-[(3R)-3-methyl-3-(oxan-2-yloxy)piperidin-1-yl]pyrido[4,3-d]pyrimidine (PubChem CID 164534461) has the molecular formula C18H21Cl2FN4O2 and a molecular weight of 415.30 g/mol. Its IUPAC name is 2,7-dichloro-8-fluoro-4-[(3R)-3-methyl-3-(oxan-2-yloxy)piperidin-1-yl]pyrido[4,3-d]pyrimidine.

Molecular Properties

Compound Name2,7-dichloro-8-fluoro-4-[(3R)-3-methyl-3-(oxan-2-yloxy)piperidin-1-yl]pyrido[4,3-d]pyrimidine
PubChem CID164534461
Molecular FormulaC18H21Cl2FN4O2
Molecular Weight415.30 g/mol
Exact Mass414.10
IUPAC Name2,7-dichloro-8-fluoro-4-[(3R)-3-methyl-3-(oxan-2-yloxy)piperidin-1-yl]pyrido[4,3-d]pyrimidine
SMILESC[C@@]1(OC2CCCCO2)CCCN(c2nc(Cl)nc3c(F)c(Cl)ncc23)C1
InChIInChI=1S/C18H21Cl2FN4O2/c1-18(27-12-5-2-3-8-26-12)6-4-7-25(10-18)16-11-9-22-15(19)13(21)14(11)23-17(20)24-16/h9,12H,2-8,10H2,1H3/t12?,18-/m1/s1
InChIKeyKREXSUOQHVPYNN-VMHBGOFLSA-N
XLogP4.37
TPSA60.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.30
LogP ≤ 54.37
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 2,7-dichloro-8-fluoro-4-[(3R)-3-methyl-3-(oxan-2-yloxy)piperidin-1-yl]pyrido[4,3-d]pyrimidine?
The IUPAC name of 2,7-dichloro-8-fluoro-4-[(3R)-3-methyl-3-(oxan-2-yloxy)piperidin-1-yl]pyrido[4,3-d]pyrimidine (CID 164534461) is 2,7-dichloro-8-fluoro-4-[(3R)-3-methyl-3-(oxan-2-yloxy)piperidin-1-yl]pyrido[4,3-d]pyrimidine.
What is the SMILES notation for 2,7-dichloro-8-fluoro-4-[(3R)-3-methyl-3-(oxan-2-yloxy)piperidin-1-yl]pyrido[4,3-d]pyrimidine?
The canonical SMILES for 2,7-dichloro-8-fluoro-4-[(3R)-3-methyl-3-(oxan-2-yloxy)piperidin-1-yl]pyrido[4,3-d]pyrimidine is C[C@@]1(OC2CCCCO2)CCCN(c2nc(Cl)nc3c(F)c(Cl)ncc23)C1.
What is the InChIKey of 2,7-dichloro-8-fluoro-4-[(3R)-3-methyl-3-(oxan-2-yloxy)piperidin-1-yl]pyrido[4,3-d]pyrimidine?
The InChIKey is KREXSUOQHVPYNN-VMHBGOFLSA-N. The full InChI is InChI=1S/C18H21Cl2FN4O2/c1-18(27-12-5-2-3-8-26-12)6-4-7-25(10-18)16-11-9-22-15(19)13(21)14(11)23-17(20)24-16/h9,12H,2-8,10H2,1H3/t12?,18-/m1/s1.
What are the key properties of 2,7-dichloro-8-fluoro-4-[(3R)-3-methyl-3-(oxan-2-yloxy)piperidin-1-yl]pyrido[4,3-d]pyrimidine?
2,7-dichloro-8-fluoro-4-[(3R)-3-methyl-3-(oxan-2-yloxy)piperidin-1-yl]pyrido[4,3-d]pyrimidine has a molecular weight of 415.30 g/mol, XLogP of 4.37, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-dichloro-8-fluoro-4-[(3R)-3-methyl-3-(oxan-2-yloxy)piperidin-1-yl]pyrido[4,3-d]pyrimidine is sourced from PubChem (CID 164534461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).