tert-butyl (2R)-4-(7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-2-(isocyanomethyl)piperazine-1-carboxylate

C19H22ClFN6O2S — CID 155630163

IUPACtert-butyl (2R)-4-(7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-2-(isocyanomethyl)piperazine-1-carboxylate
SMILES[C-]#[N+]C[C@H]1CN(c2nc(SC)nc3c(F)c(Cl)ncc23)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C19H22ClFN6O2S/c1-19(2,3)29-18(28)27-7-6-26(10-11(27)8-22-4)16-12-9-23-15(20)13(21)14(12)24-17(25-16)30-5/h9,11H,6-8,10H2,1-3,5H3/t11-/m0/s1
InChIKeyAVVLHQVGMNDQSU-NSHDSACASA-N
MW452.94 g/mol
LogP3.88
Rot. Bonds3

About tert-butyl (2R)-4-(7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-2-(isocyanomethyl)piperazine-1-carboxylate

tert-butyl (2R)-4-(7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-2-(isocyanomethyl)piperazine-1-carboxylate (PubChem CID 155630163) has the molecular formula C19H22ClFN6O2S and a molecular weight of 452.94 g/mol. Its IUPAC name is tert-butyl (2R)-4-(7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-2-(isocyanomethyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-4-(7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-2-(isocyanomethyl)piperazine-1-carboxylate
PubChem CID155630163
Molecular FormulaC19H22ClFN6O2S
Molecular Weight452.94 g/mol
Exact Mass452.12
IUPAC Nametert-butyl (2R)-4-(7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-2-(isocyanomethyl)piperazine-1-carboxylate
SMILES[C-]#[N+]C[C@H]1CN(c2nc(SC)nc3c(F)c(Cl)ncc23)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C19H22ClFN6O2S/c1-19(2,3)29-18(28)27-7-6-26(10-11(27)8-22-4)16-12-9-23-15(20)13(21)14(12)24-17(25-16)30-5/h9,11H,6-8,10H2,1-3,5H3/t11-/m0/s1
InChIKeyAVVLHQVGMNDQSU-NSHDSACASA-N
XLogP3.88
TPSA75.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.94
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-4-(7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-2-(isocyanomethyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-4-(7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-2-(isocyanomethyl)piperazine-1-carboxylate (CID 155630163) is tert-butyl (2R)-4-(7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-2-(isocyanomethyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-4-(7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-2-(isocyanomethyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-4-(7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-2-(isocyanomethyl)piperazine-1-carboxylate is [C-]#[N+]C[C@H]1CN(c2nc(SC)nc3c(F)c(Cl)ncc23)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R)-4-(7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-2-(isocyanomethyl)piperazine-1-carboxylate?
The InChIKey is AVVLHQVGMNDQSU-NSHDSACASA-N. The full InChI is InChI=1S/C19H22ClFN6O2S/c1-19(2,3)29-18(28)27-7-6-26(10-11(27)8-22-4)16-12-9-23-15(20)13(21)14(12)24-17(25-16)30-5/h9,11H,6-8,10H2,1-3,5H3/t11-/m0/s1.
What are the key properties of tert-butyl (2R)-4-(7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-2-(isocyanomethyl)piperazine-1-carboxylate?
tert-butyl (2R)-4-(7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-2-(isocyanomethyl)piperazine-1-carboxylate has a molecular weight of 452.94 g/mol, XLogP of 3.88, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-4-(7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-2-(isocyanomethyl)piperazine-1-carboxylate is sourced from PubChem (CID 155630163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).