tert-butyl 3-[[4-(3,4-dichloro-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]methyl]pyrrolidine-1-carboxylate

C23H24Cl2FN5O2 — CID 156505074

IUPACtert-butyl 3-[[4-(3,4-dichloro-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Cc2ccc3ncnc(Nc4ccc(Cl)c(Cl)c4F)c3n2)C1
InChIInChI=1S/C23H24Cl2FN5O2/c1-23(2,3)33-22(32)31-9-8-13(11-31)10-14-4-6-17-20(29-14)21(28-12-27-17)30-16-7-5-15(24)18(25)19(16)26/h4-7,12-13H,8-11H2,1-3H3,(H,27,28,30)
InChIKeyQCDLQHFCSVOITA-UHFFFAOYSA-N
MW492.38 g/mol
LogP6.01
Rot. Bonds4

About tert-butyl 3-[[4-(3,4-dichloro-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]methyl]pyrrolidine-1-carboxylate

tert-butyl 3-[[4-(3,4-dichloro-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]methyl]pyrrolidine-1-carboxylate (PubChem CID 156505074) has the molecular formula C23H24Cl2FN5O2 and a molecular weight of 492.38 g/mol. Its IUPAC name is tert-butyl 3-[[4-(3,4-dichloro-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[4-(3,4-dichloro-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]methyl]pyrrolidine-1-carboxylate
PubChem CID156505074
Molecular FormulaC23H24Cl2FN5O2
Molecular Weight492.38 g/mol
Exact Mass491.13
IUPAC Nametert-butyl 3-[[4-(3,4-dichloro-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Cc2ccc3ncnc(Nc4ccc(Cl)c(Cl)c4F)c3n2)C1
InChIInChI=1S/C23H24Cl2FN5O2/c1-23(2,3)33-22(32)31-9-8-13(11-31)10-14-4-6-17-20(29-14)21(28-12-27-17)30-16-7-5-15(24)18(25)19(16)26/h4-7,12-13H,8-11H2,1-3H3,(H,27,28,30)
InChIKeyQCDLQHFCSVOITA-UHFFFAOYSA-N
XLogP6.01
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.38
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[4-(3,4-dichloro-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[4-(3,4-dichloro-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]methyl]pyrrolidine-1-carboxylate (CID 156505074) is tert-butyl 3-[[4-(3,4-dichloro-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[4-(3,4-dichloro-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[4-(3,4-dichloro-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]methyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Cc2ccc3ncnc(Nc4ccc(Cl)c(Cl)c4F)c3n2)C1.
What is the InChIKey of tert-butyl 3-[[4-(3,4-dichloro-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]methyl]pyrrolidine-1-carboxylate?
The InChIKey is QCDLQHFCSVOITA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24Cl2FN5O2/c1-23(2,3)33-22(32)31-9-8-13(11-31)10-14-4-6-17-20(29-14)21(28-12-27-17)30-16-7-5-15(24)18(25)19(16)26/h4-7,12-13H,8-11H2,1-3H3,(H,27,28,30).
What are the key properties of tert-butyl 3-[[4-(3,4-dichloro-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]methyl]pyrrolidine-1-carboxylate?
tert-butyl 3-[[4-(3,4-dichloro-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]methyl]pyrrolidine-1-carboxylate has a molecular weight of 492.38 g/mol, XLogP of 6.01, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[4-(3,4-dichloro-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 156505074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).