tert-butyl 4-(2,7-dichloro-8-fluoro-2-methyl-1H-pyrido[4,3-d]pyrimidin-4-yl)piperazine-1-carboxylate

C17H22Cl2FN5O2 — CID 170594085

IUPACtert-butyl 4-(2,7-dichloro-8-fluoro-2-methyl-1H-pyrido[4,3-d]pyrimidin-4-yl)piperazine-1-carboxylate
SMILESCC1(Cl)N=C(N2CCN(C(=O)OC(C)(C)C)CC2)c2cnc(Cl)c(F)c2N1
InChIInChI=1S/C17H22Cl2FN5O2/c1-16(2,3)27-15(26)25-7-5-24(6-8-25)14-10-9-21-13(18)11(20)12(10)22-17(4,19)23-14/h9,22H,5-8H2,1-4H3
InChIKeyOLNHNCLHSNAZLA-UHFFFAOYSA-N
MW418.30 g/mol
LogP3.51
Rot. Bonds

About tert-butyl 4-(2,7-dichloro-8-fluoro-2-methyl-1H-pyrido[4,3-d]pyrimidin-4-yl)piperazine-1-carboxylate

tert-butyl 4-(2,7-dichloro-8-fluoro-2-methyl-1H-pyrido[4,3-d]pyrimidin-4-yl)piperazine-1-carboxylate (PubChem CID 170594085) has the molecular formula C17H22Cl2FN5O2 and a molecular weight of 418.30 g/mol. Its IUPAC name is tert-butyl 4-(2,7-dichloro-8-fluoro-2-methyl-1H-pyrido[4,3-d]pyrimidin-4-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(2,7-dichloro-8-fluoro-2-methyl-1H-pyrido[4,3-d]pyrimidin-4-yl)piperazine-1-carboxylate
PubChem CID170594085
Molecular FormulaC17H22Cl2FN5O2
Molecular Weight418.30 g/mol
Exact Mass417.11
IUPAC Nametert-butyl 4-(2,7-dichloro-8-fluoro-2-methyl-1H-pyrido[4,3-d]pyrimidin-4-yl)piperazine-1-carboxylate
SMILESCC1(Cl)N=C(N2CCN(C(=O)OC(C)(C)C)CC2)c2cnc(Cl)c(F)c2N1
InChIInChI=1S/C17H22Cl2FN5O2/c1-16(2,3)27-15(26)25-7-5-24(6-8-25)14-10-9-21-13(18)11(20)12(10)22-17(4,19)23-14/h9,22H,5-8H2,1-4H3
InChIKeyOLNHNCLHSNAZLA-UHFFFAOYSA-N
XLogP3.51
TPSA70.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.30
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-Butyl (1-(3-chloro-5-(trifluoromethyl)pyridin-2-yl)piperidin-3-yl)carbamate
CID 53537299
tert-butyl N-[(3R)-1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl]carbamate
CID 86328040
tert-butyl N-[(3S)-1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl]carbamate
CID 86328041
tert-butyl (2R)-2-amino-4-(2-chloro-3-fluoro-4-pyridinyl)piperazine-1-carboxylate
CID 131999355
tert-butyl N-[5-chloro-2-[(2S)-2-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyridin-4-yl]carbamate
CID 139405232
tert-butyl N-[5-chloro-3-fluoro-2-(4-methylpiperazin-1-yl)-4-pyridinyl]carbamate
CID 139405648
tert-butyl (3S)-4-(2,6-dichloro-5-fluoropyridine-3-carboximidoyl)-3-methylpiperazine-1-carboxylate
CID 146253258
tert-butyl N-[1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-6-methylpiperidin-3-yl]carbamate
CID 153627091
tert-butyl N-[(3S,4R)-1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-4-fluoropiperidin-3-yl]carbamate
CID 153627177
tert-butyl N-[(3R)-1-[5-chloro-3-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl]carbamate
CID 153627217
tert-butyl (2S,6S)-4-(7-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2,6-dimethylpiperazine-1-carboxylate
CID 154644154
tert-butyl N-(2-cyanoethyl)-N-[2-[(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-methylamino]ethyl]carbamate
CID 154644237

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2,7-dichloro-8-fluoro-2-methyl-1H-pyrido[4,3-d]pyrimidin-4-yl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(2,7-dichloro-8-fluoro-2-methyl-1H-pyrido[4,3-d]pyrimidin-4-yl)piperazine-1-carboxylate (CID 170594085) is tert-butyl 4-(2,7-dichloro-8-fluoro-2-methyl-1H-pyrido[4,3-d]pyrimidin-4-yl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(2,7-dichloro-8-fluoro-2-methyl-1H-pyrido[4,3-d]pyrimidin-4-yl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(2,7-dichloro-8-fluoro-2-methyl-1H-pyrido[4,3-d]pyrimidin-4-yl)piperazine-1-carboxylate is CC1(Cl)N=C(N2CCN(C(=O)OC(C)(C)C)CC2)c2cnc(Cl)c(F)c2N1.
What is the InChIKey of tert-butyl 4-(2,7-dichloro-8-fluoro-2-methyl-1H-pyrido[4,3-d]pyrimidin-4-yl)piperazine-1-carboxylate?
The InChIKey is OLNHNCLHSNAZLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22Cl2FN5O2/c1-16(2,3)27-15(26)25-7-5-24(6-8-25)14-10-9-21-13(18)11(20)12(10)22-17(4,19)23-14/h9,22H,5-8H2,1-4H3.
What are the key properties of tert-butyl 4-(2,7-dichloro-8-fluoro-2-methyl-1H-pyrido[4,3-d]pyrimidin-4-yl)piperazine-1-carboxylate?
tert-butyl 4-(2,7-dichloro-8-fluoro-2-methyl-1H-pyrido[4,3-d]pyrimidin-4-yl)piperazine-1-carboxylate has a molecular weight of 418.30 g/mol, XLogP of 3.51, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2,7-dichloro-8-fluoro-2-methyl-1H-pyrido[4,3-d]pyrimidin-4-yl)piperazine-1-carboxylate is sourced from PubChem (CID 170594085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).