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

C18H23ClFN5O4S — CID 155630359

IUPACtert-butyl (3S)-4-(7-chloro-8-fluoro-2-methylsulfonylpyrido[4,3-d]pyrimidin-4-yl)-3-methylpiperazine-1-carboxylate
SMILESC[C@H]1CN(C(=O)OC(C)(C)C)CCN1c1nc(S(C)(=O)=O)nc2c(F)c(Cl)ncc12
InChIInChI=1S/C18H23ClFN5O4S/c1-10-9-24(17(26)29-18(2,3)4)6-7-25(10)15-11-8-21-14(19)12(20)13(11)22-16(23-15)30(5,27)28/h8,10H,6-7,9H2,1-5H3/t10-/m0/s1
InChIKeyQWYCTEQNXNMUOR-JTQLQIEISA-N
MW459.93 g/mol
LogP2.67
Rot. Bonds2

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

tert-butyl (3S)-4-(7-chloro-8-fluoro-2-methylsulfonylpyrido[4,3-d]pyrimidin-4-yl)-3-methylpiperazine-1-carboxylate (PubChem CID 155630359) has the molecular formula C18H23ClFN5O4S and a molecular weight of 459.93 g/mol. Its IUPAC name is tert-butyl (3S)-4-(7-chloro-8-fluoro-2-methylsulfonylpyrido[4,3-d]pyrimidin-4-yl)-3-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-4-(7-chloro-8-fluoro-2-methylsulfonylpyrido[4,3-d]pyrimidin-4-yl)-3-methylpiperazine-1-carboxylate
PubChem CID155630359
Molecular FormulaC18H23ClFN5O4S
Molecular Weight459.93 g/mol
Exact Mass459.11
IUPAC Nametert-butyl (3S)-4-(7-chloro-8-fluoro-2-methylsulfonylpyrido[4,3-d]pyrimidin-4-yl)-3-methylpiperazine-1-carboxylate
SMILESC[C@H]1CN(C(=O)OC(C)(C)C)CCN1c1nc(S(C)(=O)=O)nc2c(F)c(Cl)ncc12
InChIInChI=1S/C18H23ClFN5O4S/c1-10-9-24(17(26)29-18(2,3)4)6-7-25(10)15-11-8-21-14(19)12(20)13(11)22-16(23-15)30(5,27)28/h8,10H,6-7,9H2,1-5H3/t10-/m0/s1
InChIKeyQWYCTEQNXNMUOR-JTQLQIEISA-N
XLogP2.67
TPSA105.59 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.93
LogP ≤ 52.67
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 (3S)-4-(7-chloro-8-fluoro-2-methylsulfonylpyrido[4,3-d]pyrimidin-4-yl)-3-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-4-(7-chloro-8-fluoro-2-methylsulfonylpyrido[4,3-d]pyrimidin-4-yl)-3-methylpiperazine-1-carboxylate (CID 155630359) is tert-butyl (3S)-4-(7-chloro-8-fluoro-2-methylsulfonylpyrido[4,3-d]pyrimidin-4-yl)-3-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-4-(7-chloro-8-fluoro-2-methylsulfonylpyrido[4,3-d]pyrimidin-4-yl)-3-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-4-(7-chloro-8-fluoro-2-methylsulfonylpyrido[4,3-d]pyrimidin-4-yl)-3-methylpiperazine-1-carboxylate is C[C@H]1CN(C(=O)OC(C)(C)C)CCN1c1nc(S(C)(=O)=O)nc2c(F)c(Cl)ncc12.
What is the InChIKey of tert-butyl (3S)-4-(7-chloro-8-fluoro-2-methylsulfonylpyrido[4,3-d]pyrimidin-4-yl)-3-methylpiperazine-1-carboxylate?
The InChIKey is QWYCTEQNXNMUOR-JTQLQIEISA-N. The full InChI is InChI=1S/C18H23ClFN5O4S/c1-10-9-24(17(26)29-18(2,3)4)6-7-25(10)15-11-8-21-14(19)12(20)13(11)22-16(23-15)30(5,27)28/h8,10H,6-7,9H2,1-5H3/t10-/m0/s1.
What are the key properties of tert-butyl (3S)-4-(7-chloro-8-fluoro-2-methylsulfonylpyrido[4,3-d]pyrimidin-4-yl)-3-methylpiperazine-1-carboxylate?
tert-butyl (3S)-4-(7-chloro-8-fluoro-2-methylsulfonylpyrido[4,3-d]pyrimidin-4-yl)-3-methylpiperazine-1-carboxylate has a molecular weight of 459.93 g/mol, XLogP of 2.67, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-4-(7-chloro-8-fluoro-2-methylsulfonylpyrido[4,3-d]pyrimidin-4-yl)-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 155630359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).