tert-butyl-[1-[6-chloro-2-(4,4-difluoropiperidin-1-yl)-3-methyl-4-oxopyrido[3,2-d]pyrimidin-8-yl]ethylideneamino]-oxidosulfanium

C19H24ClF2N5O2S — CID 174056299

IUPACtert-butyl-[1-[6-chloro-2-(4,4-difluoropiperidin-1-yl)-3-methyl-4-oxopyrido[3,2-d]pyrimidin-8-yl]ethylideneamino]-oxidosulfanium
SMILESCC(=N[S+]([O-])C(C)(C)C)c1cc(Cl)nc2c(=O)n(C)c(N3CCC(F)(F)CC3)nc12
InChIInChI=1S/C19H24ClF2N5O2S/c1-11(25-30(29)18(2,3)4)12-10-13(20)23-15-14(12)24-17(26(5)16(15)28)27-8-6-19(21,22)7-9-27/h10H,6-9H2,1-5H3
InChIKeyPNCPMKCESONRJS-UHFFFAOYSA-N
MW459.95 g/mol
LogP3.49
Rot. Bonds3

About tert-butyl-[1-[6-chloro-2-(4,4-difluoropiperidin-1-yl)-3-methyl-4-oxopyrido[3,2-d]pyrimidin-8-yl]ethylideneamino]-oxidosulfanium

tert-butyl-[1-[6-chloro-2-(4,4-difluoropiperidin-1-yl)-3-methyl-4-oxopyrido[3,2-d]pyrimidin-8-yl]ethylideneamino]-oxidosulfanium (PubChem CID 174056299) has the molecular formula C19H24ClF2N5O2S and a molecular weight of 459.95 g/mol. Its IUPAC name is tert-butyl-[1-[6-chloro-2-(4,4-difluoropiperidin-1-yl)-3-methyl-4-oxopyrido[3,2-d]pyrimidin-8-yl]ethylideneamino]-oxidosulfanium.

Molecular Properties

Compound Nametert-butyl-[1-[6-chloro-2-(4,4-difluoropiperidin-1-yl)-3-methyl-4-oxopyrido[3,2-d]pyrimidin-8-yl]ethylideneamino]-oxidosulfanium
PubChem CID174056299
Molecular FormulaC19H24ClF2N5O2S
Molecular Weight459.95 g/mol
Exact Mass459.13
IUPAC Nametert-butyl-[1-[6-chloro-2-(4,4-difluoropiperidin-1-yl)-3-methyl-4-oxopyrido[3,2-d]pyrimidin-8-yl]ethylideneamino]-oxidosulfanium
SMILESCC(=N[S+]([O-])C(C)(C)C)c1cc(Cl)nc2c(=O)n(C)c(N3CCC(F)(F)CC3)nc12
InChIInChI=1S/C19H24ClF2N5O2S/c1-11(25-30(29)18(2,3)4)12-10-13(20)23-15-14(12)24-17(26(5)16(15)28)27-8-6-19(21,22)7-9-27/h10H,6-9H2,1-5H3
InChIKeyPNCPMKCESONRJS-UHFFFAOYSA-N
XLogP3.49
TPSA86.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.95
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[1-[6-chloro-2-(4,4-difluoropiperidin-1-yl)-3-methyl-4-oxopyrido[3,2-d]pyrimidin-8-yl]ethylideneamino]-oxidosulfanium?
The IUPAC name of tert-butyl-[1-[6-chloro-2-(4,4-difluoropiperidin-1-yl)-3-methyl-4-oxopyrido[3,2-d]pyrimidin-8-yl]ethylideneamino]-oxidosulfanium (CID 174056299) is tert-butyl-[1-[6-chloro-2-(4,4-difluoropiperidin-1-yl)-3-methyl-4-oxopyrido[3,2-d]pyrimidin-8-yl]ethylideneamino]-oxidosulfanium.
What is the SMILES notation for tert-butyl-[1-[6-chloro-2-(4,4-difluoropiperidin-1-yl)-3-methyl-4-oxopyrido[3,2-d]pyrimidin-8-yl]ethylideneamino]-oxidosulfanium?
The canonical SMILES for tert-butyl-[1-[6-chloro-2-(4,4-difluoropiperidin-1-yl)-3-methyl-4-oxopyrido[3,2-d]pyrimidin-8-yl]ethylideneamino]-oxidosulfanium is CC(=N[S+]([O-])C(C)(C)C)c1cc(Cl)nc2c(=O)n(C)c(N3CCC(F)(F)CC3)nc12.
What is the InChIKey of tert-butyl-[1-[6-chloro-2-(4,4-difluoropiperidin-1-yl)-3-methyl-4-oxopyrido[3,2-d]pyrimidin-8-yl]ethylideneamino]-oxidosulfanium?
The InChIKey is PNCPMKCESONRJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClF2N5O2S/c1-11(25-30(29)18(2,3)4)12-10-13(20)23-15-14(12)24-17(26(5)16(15)28)27-8-6-19(21,22)7-9-27/h10H,6-9H2,1-5H3.
What are the key properties of tert-butyl-[1-[6-chloro-2-(4,4-difluoropiperidin-1-yl)-3-methyl-4-oxopyrido[3,2-d]pyrimidin-8-yl]ethylideneamino]-oxidosulfanium?
tert-butyl-[1-[6-chloro-2-(4,4-difluoropiperidin-1-yl)-3-methyl-4-oxopyrido[3,2-d]pyrimidin-8-yl]ethylideneamino]-oxidosulfanium has a molecular weight of 459.95 g/mol, XLogP of 3.49, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[1-[6-chloro-2-(4,4-difluoropiperidin-1-yl)-3-methyl-4-oxopyrido[3,2-d]pyrimidin-8-yl]ethylideneamino]-oxidosulfanium is sourced from PubChem (CID 174056299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).