6-[[3-(2,3-dichloro-6-fluorophenyl)pyrrolidin-3-yl]amino]-3-propan-2-ylpyrido[3,2-d]pyrimidin-4-one;ethane

C22H26Cl2FN5O — CID 176997465

IUPAC6-[[3-(2,3-dichloro-6-fluorophenyl)pyrrolidin-3-yl]amino]-3-propan-2-ylpyrido[3,2-d]pyrimidin-4-one;ethane
SMILESCC.CC(C)n1cnc2ccc(NC3(c4c(F)ccc(Cl)c4Cl)CCNC3)nc2c1=O
InChIInChI=1S/C20H20Cl2FN5O.C2H6/c1-11(2)28-10-25-14-5-6-15(26-18(14)19(28)29)27-20(7-8-24-9-20)16-13(23)4-3-12(21)17(16)22;1-2/h3-6,10-11,24H,7-9H2,1-2H3,(H,26,27);1-2H3
InChIKeyVQKZLFSTELWLQF-UHFFFAOYSA-N
MW466.39 g/mol
LogP5.15
Rot. Bonds4

About 6-[[3-(2,3-dichloro-6-fluorophenyl)pyrrolidin-3-yl]amino]-3-propan-2-ylpyrido[3,2-d]pyrimidin-4-one;ethane

6-[[3-(2,3-dichloro-6-fluorophenyl)pyrrolidin-3-yl]amino]-3-propan-2-ylpyrido[3,2-d]pyrimidin-4-one;ethane (PubChem CID 176997465) has the molecular formula C22H26Cl2FN5O and a molecular weight of 466.39 g/mol. Its IUPAC name is 6-[[3-(2,3-dichloro-6-fluorophenyl)pyrrolidin-3-yl]amino]-3-propan-2-ylpyrido[3,2-d]pyrimidin-4-one;ethane.

Molecular Properties

Compound Name6-[[3-(2,3-dichloro-6-fluorophenyl)pyrrolidin-3-yl]amino]-3-propan-2-ylpyrido[3,2-d]pyrimidin-4-one;ethane
PubChem CID176997465
Molecular FormulaC22H26Cl2FN5O
Molecular Weight466.39 g/mol
Exact Mass465.15
IUPAC Name6-[[3-(2,3-dichloro-6-fluorophenyl)pyrrolidin-3-yl]amino]-3-propan-2-ylpyrido[3,2-d]pyrimidin-4-one;ethane
SMILESCC.CC(C)n1cnc2ccc(NC3(c4c(F)ccc(Cl)c4Cl)CCNC3)nc2c1=O
InChIInChI=1S/C20H20Cl2FN5O.C2H6/c1-11(2)28-10-25-14-5-6-15(26-18(14)19(28)29)27-20(7-8-24-9-20)16-13(23)4-3-12(21)17(16)22;1-2/h3-6,10-11,24H,7-9H2,1-2H3,(H,26,27);1-2H3
InChIKeyVQKZLFSTELWLQF-UHFFFAOYSA-N
XLogP5.15
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.39
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[[3-(2,3-dichloro-6-fluorophenyl)pyrrolidin-3-yl]amino]-3-propan-2-ylpyrido[3,2-d]pyrimidin-4-one;ethane?
The IUPAC name of 6-[[3-(2,3-dichloro-6-fluorophenyl)pyrrolidin-3-yl]amino]-3-propan-2-ylpyrido[3,2-d]pyrimidin-4-one;ethane (CID 176997465) is 6-[[3-(2,3-dichloro-6-fluorophenyl)pyrrolidin-3-yl]amino]-3-propan-2-ylpyrido[3,2-d]pyrimidin-4-one;ethane.
What is the SMILES notation for 6-[[3-(2,3-dichloro-6-fluorophenyl)pyrrolidin-3-yl]amino]-3-propan-2-ylpyrido[3,2-d]pyrimidin-4-one;ethane?
The canonical SMILES for 6-[[3-(2,3-dichloro-6-fluorophenyl)pyrrolidin-3-yl]amino]-3-propan-2-ylpyrido[3,2-d]pyrimidin-4-one;ethane is CC.CC(C)n1cnc2ccc(NC3(c4c(F)ccc(Cl)c4Cl)CCNC3)nc2c1=O.
What is the InChIKey of 6-[[3-(2,3-dichloro-6-fluorophenyl)pyrrolidin-3-yl]amino]-3-propan-2-ylpyrido[3,2-d]pyrimidin-4-one;ethane?
The InChIKey is VQKZLFSTELWLQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Cl2FN5O.C2H6/c1-11(2)28-10-25-14-5-6-15(26-18(14)19(28)29)27-20(7-8-24-9-20)16-13(23)4-3-12(21)17(16)22;1-2/h3-6,10-11,24H,7-9H2,1-2H3,(H,26,27);1-2H3.
What are the key properties of 6-[[3-(2,3-dichloro-6-fluorophenyl)pyrrolidin-3-yl]amino]-3-propan-2-ylpyrido[3,2-d]pyrimidin-4-one;ethane?
6-[[3-(2,3-dichloro-6-fluorophenyl)pyrrolidin-3-yl]amino]-3-propan-2-ylpyrido[3,2-d]pyrimidin-4-one;ethane has a molecular weight of 466.39 g/mol, XLogP of 5.15, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[3-(2,3-dichloro-6-fluorophenyl)pyrrolidin-3-yl]amino]-3-propan-2-ylpyrido[3,2-d]pyrimidin-4-one;ethane is sourced from PubChem (CID 176997465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).