tert-butyl (2R)-4-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-methylpiperazine-1-carboxylate

C17H20Cl2FN5O2 — CID 154644586

IUPACtert-butyl (2R)-4-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-methylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(c2nc(Cl)nc3c(F)c(Cl)ncc23)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H20Cl2FN5O2/c1-9-8-24(5-6-25(9)16(26)27-17(2,3)4)14-10-7-21-13(18)11(20)12(10)22-15(19)23-14/h7,9H,5-6,8H2,1-4H3/t9-/m1/s1
InChIKeyYYVFFCIQQKCZDY-SECBINFHSA-N
MW416.28 g/mol
LogP3.92
Rot. Bonds1

About tert-butyl (2R)-4-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-methylpiperazine-1-carboxylate

tert-butyl (2R)-4-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-methylpiperazine-1-carboxylate (PubChem CID 154644586) has the molecular formula C17H20Cl2FN5O2 and a molecular weight of 416.28 g/mol. Its IUPAC name is tert-butyl (2R)-4-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-4-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-methylpiperazine-1-carboxylate
PubChem CID154644586
Molecular FormulaC17H20Cl2FN5O2
Molecular Weight416.28 g/mol
Exact Mass415.10
IUPAC Nametert-butyl (2R)-4-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-methylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(c2nc(Cl)nc3c(F)c(Cl)ncc23)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H20Cl2FN5O2/c1-9-8-24(5-6-25(9)16(26)27-17(2,3)4)14-10-7-21-13(18)11(20)12(10)22-15(19)23-14/h7,9H,5-6,8H2,1-4H3/t9-/m1/s1
InChIKeyYYVFFCIQQKCZDY-SECBINFHSA-N
XLogP3.92
TPSA71.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.28
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 (2R)-4-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-4-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-methylpiperazine-1-carboxylate (CID 154644586) is tert-butyl (2R)-4-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-4-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-4-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-methylpiperazine-1-carboxylate is C[C@@H]1CN(c2nc(Cl)nc3c(F)c(Cl)ncc23)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R)-4-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-methylpiperazine-1-carboxylate?
The InChIKey is YYVFFCIQQKCZDY-SECBINFHSA-N. The full InChI is InChI=1S/C17H20Cl2FN5O2/c1-9-8-24(5-6-25(9)16(26)27-17(2,3)4)14-10-7-21-13(18)11(20)12(10)22-15(19)23-14/h7,9H,5-6,8H2,1-4H3/t9-/m1/s1.
What are the key properties of tert-butyl (2R)-4-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-methylpiperazine-1-carboxylate?
tert-butyl (2R)-4-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-methylpiperazine-1-carboxylate has a molecular weight of 416.28 g/mol, XLogP of 3.92, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-4-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 154644586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).