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

C22H22Cl2FN5O2S — CID 156504863

IUPACtert-butyl 3-[4-(3,4-dichloro-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]sulfanylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Sc2ccc3ncnc(Nc4ccc(Cl)c(Cl)c4F)c3n2)C1
InChIInChI=1S/C22H22Cl2FN5O2S/c1-22(2,3)32-21(31)30-9-8-12(10-30)33-16-7-6-15-19(29-16)20(27-11-26-15)28-14-5-4-13(23)17(24)18(14)25/h4-7,11-12H,8-10H2,1-3H3,(H,26,27,28)
InChIKeyYKVQGAQJXYPGBD-UHFFFAOYSA-N
MW510.42 g/mol
LogP6.32
Rot. Bonds4

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

tert-butyl 3-[4-(3,4-dichloro-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]sulfanylpyrrolidine-1-carboxylate (PubChem CID 156504863) has the molecular formula C22H22Cl2FN5O2S and a molecular weight of 510.42 g/mol. Its IUPAC name is tert-butyl 3-[4-(3,4-dichloro-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]sulfanylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-(3,4-dichloro-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]sulfanylpyrrolidine-1-carboxylate
PubChem CID156504863
Molecular FormulaC22H22Cl2FN5O2S
Molecular Weight510.42 g/mol
Exact Mass509.09
IUPAC Nametert-butyl 3-[4-(3,4-dichloro-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]sulfanylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Sc2ccc3ncnc(Nc4ccc(Cl)c(Cl)c4F)c3n2)C1
InChIInChI=1S/C22H22Cl2FN5O2S/c1-22(2,3)32-21(31)30-9-8-12(10-30)33-16-7-6-15-19(29-16)20(27-11-26-15)28-14-5-4-13(23)17(24)18(14)25/h4-7,11-12H,8-10H2,1-3H3,(H,26,27,28)
InChIKeyYKVQGAQJXYPGBD-UHFFFAOYSA-N
XLogP6.32
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.42
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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]sulfanylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[4-(3,4-dichloro-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]sulfanylpyrrolidine-1-carboxylate (CID 156504863) is tert-butyl 3-[4-(3,4-dichloro-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]sulfanylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-(3,4-dichloro-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]sulfanylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[4-(3,4-dichloro-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]sulfanylpyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Sc2ccc3ncnc(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]sulfanylpyrrolidine-1-carboxylate?
The InChIKey is YKVQGAQJXYPGBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Cl2FN5O2S/c1-22(2,3)32-21(31)30-9-8-12(10-30)33-16-7-6-15-19(29-16)20(27-11-26-15)28-14-5-4-13(23)17(24)18(14)25/h4-7,11-12H,8-10H2,1-3H3,(H,26,27,28).
What are the key properties of tert-butyl 3-[4-(3,4-dichloro-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]sulfanylpyrrolidine-1-carboxylate?
tert-butyl 3-[4-(3,4-dichloro-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]sulfanylpyrrolidine-1-carboxylate has a molecular weight of 510.42 g/mol, XLogP of 6.32, 4 rotatable bonds, 1 hydrogen bond donors, and 7 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]sulfanylpyrrolidine-1-carboxylate is sourced from PubChem (CID 156504863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).