(3R)-1-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3-methylazepan-3-ol

C14H15Cl2FN4O — CID 164534310

IUPAC(3R)-1-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3-methylazepan-3-ol
SMILESC[C@@]1(O)CCCCN(c2nc(Cl)nc3c(F)c(Cl)ncc23)C1
InChIInChI=1S/C14H15Cl2FN4O/c1-14(22)4-2-3-5-21(7-14)12-8-6-18-11(15)9(17)10(8)19-13(16)20-12/h6,22H,2-5,7H2,1H3/t14-/m1/s1
InChIKeyKKNGWJUFVPSKFJ-CQSZACIVSA-N
MW345.21 g/mol
LogP3.21
Rot. Bonds1

About (3R)-1-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3-methylazepan-3-ol

(3R)-1-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3-methylazepan-3-ol (PubChem CID 164534310) has the molecular formula C14H15Cl2FN4O and a molecular weight of 345.21 g/mol. Its IUPAC name is (3R)-1-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3-methylazepan-3-ol.

Molecular Properties

Compound Name(3R)-1-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3-methylazepan-3-ol
PubChem CID164534310
Molecular FormulaC14H15Cl2FN4O
Molecular Weight345.21 g/mol
Exact Mass344.06
IUPAC Name(3R)-1-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3-methylazepan-3-ol
SMILESC[C@@]1(O)CCCCN(c2nc(Cl)nc3c(F)c(Cl)ncc23)C1
InChIInChI=1S/C14H15Cl2FN4O/c1-14(22)4-2-3-5-21(7-14)12-8-6-18-11(15)9(17)10(8)19-13(16)20-12/h6,22H,2-5,7H2,1H3/t14-/m1/s1
InChIKeyKKNGWJUFVPSKFJ-CQSZACIVSA-N
XLogP3.21
TPSA62.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.21
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 (3R)-1-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3-methylazepan-3-ol?
The IUPAC name of (3R)-1-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3-methylazepan-3-ol (CID 164534310) is (3R)-1-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3-methylazepan-3-ol.
What is the SMILES notation for (3R)-1-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3-methylazepan-3-ol?
The canonical SMILES for (3R)-1-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3-methylazepan-3-ol is C[C@@]1(O)CCCCN(c2nc(Cl)nc3c(F)c(Cl)ncc23)C1.
What is the InChIKey of (3R)-1-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3-methylazepan-3-ol?
The InChIKey is KKNGWJUFVPSKFJ-CQSZACIVSA-N. The full InChI is InChI=1S/C14H15Cl2FN4O/c1-14(22)4-2-3-5-21(7-14)12-8-6-18-11(15)9(17)10(8)19-13(16)20-12/h6,22H,2-5,7H2,1H3/t14-/m1/s1.
What are the key properties of (3R)-1-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3-methylazepan-3-ol?
(3R)-1-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3-methylazepan-3-ol has a molecular weight of 345.21 g/mol, XLogP of 3.21, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3-methylazepan-3-ol is sourced from PubChem (CID 164534310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).