4-[(1S)-1-(3-chloro-2-fluorophenyl)ethoxy]-6-[(3S)-pyrrolidin-3-yl]oxypyrido[3,2-d]pyrimidine

C19H18ClFN4O2 — CID 166538486

IUPAC4-[(1S)-1-(3-chloro-2-fluorophenyl)ethoxy]-6-[(3S)-pyrrolidin-3-yl]oxypyrido[3,2-d]pyrimidine
SMILESC[C@H](Oc1ncnc2ccc(O[C@H]3CCNC3)nc12)c1cccc(Cl)c1F
InChIInChI=1S/C19H18ClFN4O2/c1-11(13-3-2-4-14(20)17(13)21)26-19-18-15(23-10-24-19)5-6-16(25-18)27-12-7-8-22-9-12/h2-6,10-12,22H,7-9H2,1H3/t11-,12-/m0/s1
InChIKeyLETBADCSLJJYAZ-RYUDHWBXSA-N
MW388.83 g/mol
LogP3.70
Rot. Bonds5

About 4-[(1S)-1-(3-chloro-2-fluorophenyl)ethoxy]-6-[(3S)-pyrrolidin-3-yl]oxypyrido[3,2-d]pyrimidine

4-[(1S)-1-(3-chloro-2-fluorophenyl)ethoxy]-6-[(3S)-pyrrolidin-3-yl]oxypyrido[3,2-d]pyrimidine (PubChem CID 166538486) has the molecular formula C19H18ClFN4O2 and a molecular weight of 388.83 g/mol. Its IUPAC name is 4-[(1S)-1-(3-chloro-2-fluorophenyl)ethoxy]-6-[(3S)-pyrrolidin-3-yl]oxypyrido[3,2-d]pyrimidine.

Molecular Properties

Compound Name4-[(1S)-1-(3-chloro-2-fluorophenyl)ethoxy]-6-[(3S)-pyrrolidin-3-yl]oxypyrido[3,2-d]pyrimidine
PubChem CID166538486
Molecular FormulaC19H18ClFN4O2
Molecular Weight388.83 g/mol
Exact Mass388.11
IUPAC Name4-[(1S)-1-(3-chloro-2-fluorophenyl)ethoxy]-6-[(3S)-pyrrolidin-3-yl]oxypyrido[3,2-d]pyrimidine
SMILESC[C@H](Oc1ncnc2ccc(O[C@H]3CCNC3)nc12)c1cccc(Cl)c1F
InChIInChI=1S/C19H18ClFN4O2/c1-11(13-3-2-4-14(20)17(13)21)26-19-18-15(23-10-24-19)5-6-16(25-18)27-12-7-8-22-9-12/h2-6,10-12,22H,7-9H2,1H3/t11-,12-/m0/s1
InChIKeyLETBADCSLJJYAZ-RYUDHWBXSA-N
XLogP3.70
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.83
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-[3-chloro-4-(cyclopropylmethoxy)-2-fluorophenyl]ethyl]-6-[(3S)-pyrrolidin-3-yl]oxypyrido[3,2-d]pyrimidin-4-amine
CID 166538535
N-(3-chloro-2-fluorophenyl)-7-fluoro-6-[(3S)-pyrrolidin-3-yl]oxypyrido[3,2-d]pyrimidin-4-amine
CID 156505416
2-chloro-6-pyrrolidin-3-yloxypyridine
CID 87733197
N-[2,3-difluoro-4-(1-methylcyclobutyl)oxyphenyl]-6-[(3S)-pyrrolidin-3-yl]oxypyrido[3,2-d]pyrimidin-4-amine
CID 166538265
2-methyl-6-[(3R)-pyrrolidin-3-yl]oxypyridine
CID 94406823
2-bromo-6-pyrrolidin-3-yloxypyridine;hydrochloride
CID 56831277
(3S)-3-[2,6-di(propan-2-yl)phenoxy]pyrrolidine
CID 115460410
4-chloro-3-[(1S)-1-[(3S)-pyrrolidin-3-yl]oxyethyl]pyridine
CID 124850468
6-methoxy-4-[(3S)-pyrrolidin-3-yl]oxyquinazoline
CID 66751905
(R)-(3-chloro-2-fluorophenyl)-piperidin-4-ylmethanamine
CID 171314499
6-(6-methoxy-3-pyridinyl)-4-[(3S)-pyrrolidin-3-yl]oxyquinazoline
CID 141419886
3-chloro-6-pyrrolidin-3-yloxypyridazine
CID 62349337

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-(3-chloro-2-fluorophenyl)ethoxy]-6-[(3S)-pyrrolidin-3-yl]oxypyrido[3,2-d]pyrimidine?
The IUPAC name of 4-[(1S)-1-(3-chloro-2-fluorophenyl)ethoxy]-6-[(3S)-pyrrolidin-3-yl]oxypyrido[3,2-d]pyrimidine (CID 166538486) is 4-[(1S)-1-(3-chloro-2-fluorophenyl)ethoxy]-6-[(3S)-pyrrolidin-3-yl]oxypyrido[3,2-d]pyrimidine.
What is the SMILES notation for 4-[(1S)-1-(3-chloro-2-fluorophenyl)ethoxy]-6-[(3S)-pyrrolidin-3-yl]oxypyrido[3,2-d]pyrimidine?
The canonical SMILES for 4-[(1S)-1-(3-chloro-2-fluorophenyl)ethoxy]-6-[(3S)-pyrrolidin-3-yl]oxypyrido[3,2-d]pyrimidine is C[C@H](Oc1ncnc2ccc(O[C@H]3CCNC3)nc12)c1cccc(Cl)c1F.
What is the InChIKey of 4-[(1S)-1-(3-chloro-2-fluorophenyl)ethoxy]-6-[(3S)-pyrrolidin-3-yl]oxypyrido[3,2-d]pyrimidine?
The InChIKey is LETBADCSLJJYAZ-RYUDHWBXSA-N. The full InChI is InChI=1S/C19H18ClFN4O2/c1-11(13-3-2-4-14(20)17(13)21)26-19-18-15(23-10-24-19)5-6-16(25-18)27-12-7-8-22-9-12/h2-6,10-12,22H,7-9H2,1H3/t11-,12-/m0/s1.
What are the key properties of 4-[(1S)-1-(3-chloro-2-fluorophenyl)ethoxy]-6-[(3S)-pyrrolidin-3-yl]oxypyrido[3,2-d]pyrimidine?
4-[(1S)-1-(3-chloro-2-fluorophenyl)ethoxy]-6-[(3S)-pyrrolidin-3-yl]oxypyrido[3,2-d]pyrimidine has a molecular weight of 388.83 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-(3-chloro-2-fluorophenyl)ethoxy]-6-[(3S)-pyrrolidin-3-yl]oxypyrido[3,2-d]pyrimidine is sourced from PubChem (CID 166538486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).