tert-butyl (2S)-4-(7-chloro-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylate

C19H22ClFN6O3 — CID 154643833

IUPACtert-butyl (2S)-4-(7-chloro-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylate
SMILESCOc1nc(N2CCN(C(=O)OC(C)(C)C)[C@@H](CC#N)C2)c2cnc(Cl)c(F)c2n1
InChIInChI=1S/C19H22ClFN6O3/c1-19(2,3)30-18(28)27-8-7-26(10-11(27)5-6-22)16-12-9-23-15(20)13(21)14(12)24-17(25-16)29-4/h9,11H,5,7-8,10H2,1-4H3/t11-/m0/s1
InChIKeyCHBMUMFGNZYEBK-NSHDSACASA-N
MW436.88 g/mol
LogP3.17
Rot. Bonds3

About tert-butyl (2S)-4-(7-chloro-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylate

tert-butyl (2S)-4-(7-chloro-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylate (PubChem CID 154643833) has the molecular formula C19H22ClFN6O3 and a molecular weight of 436.88 g/mol. Its IUPAC name is tert-butyl (2S)-4-(7-chloro-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-4-(7-chloro-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylate
PubChem CID154643833
Molecular FormulaC19H22ClFN6O3
Molecular Weight436.88 g/mol
Exact Mass436.14
IUPAC Nametert-butyl (2S)-4-(7-chloro-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylate
SMILESCOc1nc(N2CCN(C(=O)OC(C)(C)C)[C@@H](CC#N)C2)c2cnc(Cl)c(F)c2n1
InChIInChI=1S/C19H22ClFN6O3/c1-19(2,3)30-18(28)27-8-7-26(10-11(27)5-6-22)16-12-9-23-15(20)13(21)14(12)24-17(25-16)29-4/h9,11H,5,7-8,10H2,1-4H3/t11-/m0/s1
InChIKeyCHBMUMFGNZYEBK-NSHDSACASA-N
XLogP3.17
TPSA104.47 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.88
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-4-(7-chloro-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-4-(7-chloro-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylate (CID 154643833) is tert-butyl (2S)-4-(7-chloro-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-4-(7-chloro-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-4-(7-chloro-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylate is COc1nc(N2CCN(C(=O)OC(C)(C)C)[C@@H](CC#N)C2)c2cnc(Cl)c(F)c2n1.
What is the InChIKey of tert-butyl (2S)-4-(7-chloro-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylate?
The InChIKey is CHBMUMFGNZYEBK-NSHDSACASA-N. The full InChI is InChI=1S/C19H22ClFN6O3/c1-19(2,3)30-18(28)27-8-7-26(10-11(27)5-6-22)16-12-9-23-15(20)13(21)14(12)24-17(25-16)29-4/h9,11H,5,7-8,10H2,1-4H3/t11-/m0/s1.
What are the key properties of tert-butyl (2S)-4-(7-chloro-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylate?
tert-butyl (2S)-4-(7-chloro-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylate has a molecular weight of 436.88 g/mol, XLogP of 3.17, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-4-(7-chloro-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylate is sourced from PubChem (CID 154643833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).