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

C22H22Cl2FN5O2S — CID 156505070

IUPAC2-tert-butyl-3-[4-(3,4-dichloro-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]sulfanylpyrrolidine-1-carboxylic acid
SMILESCC(C)(C)C1C(Sc2ccc3ncnc(Nc4ccc(Cl)c(Cl)c4F)c3n2)CCN1C(=O)O
InChIInChI=1S/C22H22Cl2FN5O2S/c1-22(2,3)19-14(8-9-30(19)21(31)32)33-15-7-6-13-18(29-15)20(27-10-26-13)28-12-5-4-11(23)16(24)17(12)25/h4-7,10,14,19H,8-9H2,1-3H3,(H,31,32)(H,26,27,28)
InChIKeySTURZDUPPLHDCU-UHFFFAOYSA-N
MW510.42 g/mol
LogP6.47
Rot. Bonds4

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

2-tert-butyl-3-[4-(3,4-dichloro-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]sulfanylpyrrolidine-1-carboxylic acid (PubChem CID 156505070) has the molecular formula C22H22Cl2FN5O2S and a molecular weight of 510.42 g/mol. Its IUPAC name is 2-tert-butyl-3-[4-(3,4-dichloro-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]sulfanylpyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-3-[4-(3,4-dichloro-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]sulfanylpyrrolidine-1-carboxylic acid
PubChem CID156505070
Molecular FormulaC22H22Cl2FN5O2S
Molecular Weight510.42 g/mol
Exact Mass509.09
IUPAC Name2-tert-butyl-3-[4-(3,4-dichloro-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]sulfanylpyrrolidine-1-carboxylic acid
SMILESCC(C)(C)C1C(Sc2ccc3ncnc(Nc4ccc(Cl)c(Cl)c4F)c3n2)CCN1C(=O)O
InChIInChI=1S/C22H22Cl2FN5O2S/c1-22(2,3)19-14(8-9-30(19)21(31)32)33-15-7-6-13-18(29-15)20(27-10-26-13)28-12-5-4-11(23)16(24)17(12)25/h4-7,10,14,19H,8-9H2,1-3H3,(H,31,32)(H,26,27,28)
InChIKeySTURZDUPPLHDCU-UHFFFAOYSA-N
XLogP6.47
TPSA91.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.42
LogP ≤ 56.47
H-Bond Donors ≤ 52
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 2-tert-butyl-3-[4-(3,4-dichloro-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]sulfanylpyrrolidine-1-carboxylic acid?
The IUPAC name of 2-tert-butyl-3-[4-(3,4-dichloro-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]sulfanylpyrrolidine-1-carboxylic acid (CID 156505070) is 2-tert-butyl-3-[4-(3,4-dichloro-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]sulfanylpyrrolidine-1-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-3-[4-(3,4-dichloro-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]sulfanylpyrrolidine-1-carboxylic acid?
The canonical SMILES for 2-tert-butyl-3-[4-(3,4-dichloro-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]sulfanylpyrrolidine-1-carboxylic acid is CC(C)(C)C1C(Sc2ccc3ncnc(Nc4ccc(Cl)c(Cl)c4F)c3n2)CCN1C(=O)O.
What is the InChIKey of 2-tert-butyl-3-[4-(3,4-dichloro-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]sulfanylpyrrolidine-1-carboxylic acid?
The InChIKey is STURZDUPPLHDCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Cl2FN5O2S/c1-22(2,3)19-14(8-9-30(19)21(31)32)33-15-7-6-13-18(29-15)20(27-10-26-13)28-12-5-4-11(23)16(24)17(12)25/h4-7,10,14,19H,8-9H2,1-3H3,(H,31,32)(H,26,27,28).
What are the key properties of 2-tert-butyl-3-[4-(3,4-dichloro-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]sulfanylpyrrolidine-1-carboxylic acid?
2-tert-butyl-3-[4-(3,4-dichloro-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]sulfanylpyrrolidine-1-carboxylic acid has a molecular weight of 510.42 g/mol, XLogP of 6.47, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-3-[4-(3,4-dichloro-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]sulfanylpyrrolidine-1-carboxylic acid is sourced from PubChem (CID 156505070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).